diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
new file mode 100644
index 0000000000..f60220f71b
--- /dev/null
+++ b/doc/src/Howto_amoeba.rst
@@ -0,0 +1,126 @@
+AMOEBA and HIPPO force fields
+=============================
+
+The AMOEBA and HIPPO polarizable force fields were developed by Jay
+Ponder's group at U Washington at St Louis. Their implementation in
+LAMMPS was done using code provided by the Ponder group from their
+`Tinker MD code `_ written in F90.
+
+NOTE: what version of AMOEBA and HIPPO does LAMMPS implement?
+
+These force fields can be used when polarization effects are desired
+in simulations of water, organic molecules, and biomolecules including
+proteins, provided that parameterizations (force field files) are
+available for the systems you are interested in. Files in the LAMMPS
+potentials with a "amoeba" or "hippo" suffix can be used. The Tinker
+distribution and website may have other such files.
+
+Note that currently, HIPPO can only be used for water systems, but
+HIPPO files for a variety of small organic and biomolecules are in
+preparation by the Ponder group. They will be included in the LAMMPS
+distribution when available.
+
+The :doc:`pair_style amoeba ` doc page gives a brief
+description of the AMOEBA and HIPPO force fields. Further details for
+AMOEBA are in these papers: :ref:`(Ren) `, :ref:`(Shi)
+`. Further details for HIPPO are in this paper:
+:ref:`(Rackers) `.
+
+----------
+
+To use the AMOEBA force field in LAMMPS you should use these commands
+appropriately in your input script. The only change needed for a
+HIPPO simulation is for the pair_style and pair_coeff commands.
+See examples/amoeba for example input scripts.
+
+.. code-block:: LAMMPS
+
+ units real # required
+ atom_style hybrid full amoeba
+ bond_style amoeba
+ angle_style amoeba
+ dihedral_style amoeba
+ fix amtype all property/atom i_amtype ghost yes # fix ID matches read_data command
+ fix amoeba1 all property/atom & # fix ID (amoeba12) does not matter
+ i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+ fix amoeba2 all property/atom i_polaxe
+ read_data filename fix amtype NULL "Tinker Types" # fix ID matches fix command
+ pair_coeff * * ../potentials/protein.prm.amoeba ../potentials/protein.key.amoeba # for AMOEBA
+ pair_coeff * * ../potentials/water.prm.hippo ../potentials/water.key.hippo # for HIPPO
+ special_bonds lj/coul 0.5 0.5 0.5 one/five yes
+
+Both AMOEBA and HIPPO use amoeba for bond/angle/dihedral styles,
+assuming the molecular system has bonds, angles, or dihedrals. These
+style commands must be be used before the data file is read, as the
+data file defines the coefficients for the various bond/angle/dihedral
+types. The pair_style command can come after the read_data command,
+as no pair coefficients are defined in the data file.
+
+The :doc:`fix property/atom ` commands are required
+to create per-atom data used by the AMOEBA/HIPPO force fields, some of
+which is defined in the LAMMPS data file. The LAMMPS data file should
+be produced as a pre-processing step by the tinker2lmp.py Python
+script in tools/amoeba with a command like one of the following.
+The tools/amoeba/README file has more details on using this tool.
+
+.. code-block:: bash
+
+ % python tinker2lmp.py -xyz tinker.xyz -amoeba protein.prm.amoeba -data lmp.data # AMOEBA for non-periodic systems
+ % python tinker2lmp.py -xyz tinker.xyz -amoeba protein.prm.amoeba -data lmp.data -pbc 10.0 20.0 15.0 # AMOEBA for periodic systems
+ % python tinker2lmp.py -xyz tinker.xyz -hippo water.prm.hippo -data lmp.data # HIPPO for non-periodic systems
+ % python tinker2lmp.py -xyz tinker.xyz -hippo water.prm.hippo -data lmp.data -pbc 10.0 20.0 15.0 # HIPPO for periodic systems
+
+Note that two input files are needed and a LAMMPS data file (lmp.data)
+is produced. The data file will have information on Tinker atom types
+and AMOEBA/HIPPO force field parameters for bonds, angles, and
+dihedrals.
+
+The first input is an XYZ file listing all the atoms in the
+system.
+
+NOTE: is this a Tinker-augmented-XYZ format or standard? In either
+case, how do we suggest LAMMPS users come up with these files?
+
+The second input is an AMOEBA or HIPPO PRM (force field) file. The
+format of these files is defined by Tinker. A few such files are
+provided in the LAMMPS potentials directory. Others may be available
+in the Tinker distribution or from the Ponder group.
+
+The pair_coeff command should specify the same PRM file, and
+optionally a Tinker-format KEY file. See the :doc:`pair_style amoeba
+` doc page for more information about Tinker PRM and KEY
+files.
+
+Finally, the :doc:`special_bonds ` command is used to
+set all LJ and Coulombic 1-2, 1-3, 1-4 weighting factors to non-zero
+and non-unity values, and to generate a per-atom list of 1-5 neighbors
+as well. This is to insure all bond-topology neighbors are included
+in the neighbor lists used by AMOEBA/HIPPO. These force fields apply
+their own custom weighting factors to all these terms, including the
+1-5 neighbors.
+
+----------
+
+These command doc pages have additional details:
+
+* :doc:`pair_style amoeba or hippo `
+* :doc:`bond_style amoeba `
+* :doc:`angle_style amoeba `
+* :doc:`dihedral_style amoeba `
+* :doc:`fix property/atom `
+* :doc:`special_bonds `
+
+----------
+
+.. _howto-Ren:
+
+**(Ren)** Ren and Ponder, J Phys Chem B, 107, 5933 (2003).
+
+.. _howto-Shi:
+
+**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp,
+ 9, 4046, 2013.
+
+.. _howto-Rackers:
+
+**(Rackers)** Rackers and Ponder, J Chem Phys, 150, 084104 (2010).
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
new file mode 100644
index 0000000000..67c8e02557
--- /dev/null
+++ b/doc/src/pair_amoeba.rst
@@ -0,0 +1,223 @@
+.. index:: pair_style amoeba
+.. index:: pair_style hippo
+
+pair_style amoeba command
+=========================
+
+pair_style hippo command
+=========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+ pair_style style
+
+* style = *amoeba* or *hippo*
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+ pair_style amoeba
+ pair_coeff * * protein.prm.amoeba protein.key.amoeba
+
+.. code-block:: LAMMPS
+
+ pair_style hippo
+ pair_coeff * * water.prm.hippo water.key.hippo
+
+
+Additional info
+"""""""""""""""
+
+doc:`Howto amoeba `
+doc:`bond_style amoeba `
+doc:`angle_style amoeba `
+doc:`dihedral_style amoeba `
+examples/amoeba
+tools/amoeba
+potentials/\*.prm.ameoba
+potentials/\*.key.ameoba
+potentials/\*.prm.hippo
+potentials/\*.key.hippo
+
+Description
+"""""""""""
+
+NOTE: edit this paragraph however you wish including adding or changing
+citations (see bottom of this file)
+
+The *amoeba* style computes the AMOEBA polarizeable field formulated
+by Jay Ponder's group at U Washington at St Louis :ref:`(Ren)
+`, :ref:`(Shi) `. The *hippo* style
+computes the HIPPO polarizeable force field , an extension to AMOEBA,
+formulated by Josh Rackers and collaborators in the Ponder group
+:ref:`(Rackers) `.
+
+These force fields can be used when polarization effects are desired
+in simulations of water, organic molecules, and biomolecules including
+proteins, provided that parameterizations (force field files) are
+available for the systems you are interested in. Files in the LAMMPS
+potentials with a "amoeba" or "hippo" suffix can be used. The Tinker
+distribution and website may have other such files.
+
+NOTE: replace these LaTeX formulas with a list of AMOEBA and HIPPO
+terms in some simple notation. If desired, a more detailed
+mathematical expression for each term could also be included below
+the initial 2 formulas.
+
+The AMOEBA force field can be written as a collection of terms
+
+.. math::
+
+ E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
+ \left(\frac{\sigma}{r}\right)^6 \right]
+ \qquad r < r_c
+
+:math:`r_c` is the cutoff, blah is the dipole, etc
+
+The HIPPO force field is similar but alters some of the terms
+
+.. math::
+
+ E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
+ \left(\frac{\sigma}{r}\right)^6 \right]
+ \qquad r < r_c
+
+:math:`r_c` is the cutoff, blah is the dipole, etc
+
+NOTE: Add a sentence for each term to explain what physical effects
+the FFs are encoding. E.g. The polar term iteratively computes an
+induced dipole for each atom, then calculates dipole-dipole
+interactions ...
+
+See the AMOEBA and HIPPO papers for further details.
+
+.. note::
+
+ The AMOEBA and HIPPO force fields compute long-range charge, dipole,
+ and quadrupole interactions (NOTE: also long-range dispersion?).
+ However, unlike other models with long-range interactions in LAMMPS,
+ this does not require use of a KSpace style via the
+ :doc:`kspace_style ` command. That is because for
+ AMOEBA and HIPPO the long-range computations are intertwined with
+ the pairwise compuations. So these pair style include both short-
+ and long-range computations. This means the energy and virial
+ computed by the pair style as well as the "Pair" timing reported by
+ LAMMPS will include the long-range components.
+
+.. note::
+
+ As explained on the :doc:`Howto amoeba ` doc page, use
+ of these pair styles to run a simulation with the AMOEBA or HIPPO
+ force fields requires your input script to use the :doc:`atom_style
+ hybrid full amoeba ` atom style, AMOEBA versions of
+ bond/angle/dihedral styles, the :doc:`special_bonds one/five
+ ` option, and the :doc:`fix property/atom one/five
+ ` command to define several additional per-atom
+ properties. The latter requires a "Tinker Types" section be
+ included in the LAMMPS data file. This can be auto-generated using
+ the tools/amoeba/tinker2lmp.py Python script. See the :doc:`Howto
+ amoeba ` doc page and tools/amoeba/README file for
+ details on using that tool.
+
+The implementation of the AMOEBA and HIPPO force fields in LAMMPS was
+done using code provided by the Ponder group from their `Tinker MD
+code `_ written in F90.
+
+NOTE: what version of AMOEBA and HIPPO does LAMMPS implement?
+
+----------
+
+Only a single pair_coeff command is used with either the *amoeba* and
+*hippo* styles which specifies two Tinker files, a PRM and KEY file.
+
+.. code-block:: LAMMPS
+
+ pair_coeff * * ../potentials/protein.prm.amoeba ../potentials/protein.key.amoeba
+ pair_coeff * * ../potentials/water.prm.hippo ../potentials/water.key.hippo
+
+See examples of these files in the potentials directory.
+
+The format of a PRM file is a collection of sections, each with
+multiple lines. These are the sections which LAMMPS recognizes:
+
+NOTE: need to list these, possibly there are some LAMMPS skips
+ or which need to be removed for LAMMPS to use the PRM file?
+
+The format of a KEY file is a series of lines, with one parameter and
+its value per line. These are the parameters which LAMMPS recognizes:
+
+NOTE: need to list these, possibly there are some keywords LAMMPS skips
+ or which need to be removed for LAMMPS to use the KEY file?
+
+NOTE: Any other info about PRM and KEY files we should explain
+for LAMMPS users here?
+
+----------
+
+Mixing, shift, table, tail correction, restart, rRESPA info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+These pair styles do not support the :doc:`pair_modify `
+mix, shift, table, and tail options.
+
+These pair styles do not write their information to :doc:`binary
+restart files `, since it is stored in potential files.
+Thus, you need to re-specify the pair_style and pair_coeff commands in
+an input script that reads a restart file.
+
+These pair styles can only be used via the *pair* keyword of the
+:doc:`run_style respa ` command. They do not support the
+*inner*\ , *middle*\ , *outer* keywords.
+
+----------
+
+Restrictions
+""""""""""""
+
+These pair styles are part of the AMOEBA package. They are only
+enabled if LAMMPS was built with that package. See the :doc:`Build
+package ` doc page for more info.
+
+The AMOEBA and HIPPO potential (PRM) and KEY files provided with
+LAMMPS in the potentials directory are Tinker files parameterized for
+Tinker units. Their numeric parameters are converted by LAMMPS to its
+real units :doc:`units `. You can only use these pair styles
+with real units.
+
+These potentials do not yet calculate per-atom energy or virial
+contributions.
+
+----------
+
+Related commands
+""""""""""""""""
+
+:doc:`atom_style amoeba `, `bond_style amoeba
+:doc:`, `angle_style amoeba `,
+:doc:`dihedral_style amoeba `, `special_bonds
+:doc:one/five `
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _amoeba-Ren:
+
+**(Ren)** Ren and Ponder, J Phys Chem B, 107, 5933 (2003).
+
+.. _amoeba-Shi:
+
+**(Shi)** Shi, Xiz, Znahg, Best, Wu, Ponder, Ren, J Chem Theory Comp,
+ 9, 4046, 2013.
+
+.. _amoeba-Rackers:
+
+**(Rackers)** Rackers and Ponder, J Chem Phys, 150, 084104 (2010).
diff --git a/examples/README b/examples/README
index 9e873b49b9..55f157ab5a 100644
--- a/examples/README
+++ b/examples/README
@@ -59,6 +59,7 @@ sub-directories:
accelerate: use of all the various accelerator packages
airebo: polyethylene with AIREBO potential
+amoeba: small water and bio models with AMOEBA and HIPPO potentials
atm: Axilrod-Teller-Muto potential
balance: dynamic load balancing, 2d system
body: body particles, 2d system
diff --git a/examples/amoeba/amoeba_ubiquitin.key b/examples/amoeba/amoeba_ubiquitin.key
new file mode 100644
index 0000000000..db0a23c950
--- /dev/null
+++ b/examples/amoeba/amoeba_ubiquitin.key
@@ -0,0 +1,17 @@
+parameters ./amoeba.prm
+verbose
+neighbor-list
+tau-temperature 1.0
+tau-pressure 2.0
+a-axis 54.99
+b-axis 41.91
+c-axis 41.91
+vdw-cutoff 12.0
+ewald
+ewald-alpha 0.4
+pewald-alpha 0.5
+ewald-cutoff 7.0
+#pme-grid 60 45 45
+pme-grid 60 48 48
+pme-order 5
+polar-eps 0.00001
diff --git a/examples/amoeba/amoeba_ubiquitin.prm b/examples/amoeba/amoeba_ubiquitin.prm
new file mode 100644
index 0000000000..1ada1036ef
--- /dev/null
+++ b/examples/amoeba/amoeba_ubiquitin.prm
@@ -0,0 +1,11583 @@
+
+ ##############################
+ ## ##
+ ## Force Field Definition ##
+ ## ##
+ ##############################
+
+
+forcefield AMOEBA-BIO-2009
+
+bond-cubic -2.55
+bond-quartic 3.793125
+angle-cubic -0.014
+angle-quartic 0.000056
+angle-pentic -0.0000007
+angle-sextic 0.000000022
+opbendtype ALLINGER
+opbend-cubic -0.014
+opbend-quartic 0.000056
+opbend-pentic -0.0000007
+opbend-sextic 0.000000022
+torsionunit 0.5
+vdwtype BUFFERED-14-7
+radiusrule CUBIC-MEAN
+radiustype R-MIN
+radiussize DIAMETER
+epsilonrule HHG
+dielectric 1.0
+polarization MUTUAL
+vdw-12-scale 0.0
+vdw-13-scale 0.0
+vdw-14-scale 1.0
+vdw-15-scale 1.0
+mpole-12-scale 0.0
+mpole-13-scale 0.0
+mpole-14-scale 0.4
+mpole-15-scale 1.0
+polar-12-scale 0.0
+polar-13-scale 0.0
+polar-14-scale 1.0
+polar-15-scale 1.0
+polar-12-intra 0.0
+polar-13-intra 0.0
+polar-14-intra 0.5
+polar-15-intra 1.0
+direct-11-scale 0.0
+direct-12-scale 1.0
+direct-13-scale 1.0
+direct-14-scale 1.0
+mutual-11-scale 1.0
+mutual-12-scale 1.0
+mutual-13-scale 1.0
+mutual-14-scale 1.0
+
+
+ #############################
+ ## ##
+ ## Literature References ##
+ ## ##
+ #############################
+
+
+This file contains the 2009 AMOEBA biopolymer force field, with updates
+to the original AMOEBA protein parameters made during Fall 2009, and a
+beta version of AMOEBA nucleic acid parameters due to Chuanjie Wu
+
+Y. Shi, Z. Xia, J. Zhang, R. Best, J. W. Ponder and P. Ren, "The Polarizable
+Atomic Multipole-Based AMOEBA Force Field for Proteins", J. Chem. Theory
+Comput., 9, 4046-4063 (2013)
+
+P. Ren, C. Wu and J. W. Ponder, "Polarizable Atomic Multipole-Based
+Molecular Mechanics for Organic Molecules", J. Chem. Theory Comput.,
+7, 3143-3161 (2011)
+
+J. C. Wu, J.-P. Piquemal, R. Chaudret, P. Reinhardt and P. Ren,
+"Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using
+the AMOEBA Force Field", J. Chem. Theory Comput., 6, 2059-2070 (2010)
+
+A. Grossfield, P. Ren, J. W. Ponder, "Ion Solvation Thermodynamics from
+Simulation with a Polarizable Force Field", J. Am. Chem. Soc., 125,
+15671-15682 (2003)
+
+P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Water Model for
+Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947 (2003)
+
+Monovalent ion parameters taken from Zhi Wang, Ph.D. thesis, Department
+of Chemistry, Washington University in St. Louis, May 2018; available
+from https://dasher.wustl.edu/ponder/
+
+
+ ###############################################
+ ## ##
+ ## AMOEBA Protein Force Field Atom Classes ##
+ ## ##
+ ## 1 Backbone Amide Nitrogen ##
+ ## 2 Glycine Alpha Carbon ##
+ ## 3 Backbone Carbonyl Carbon ##
+ ## 4 Amide or Guanidinium Hydrogen ##
+ ## 5 Amide Carbonyl Oxygen ##
+ ## 6 Methine Hydrogen ##
+ ## 7 Methine Carbon ##
+ ## 8 Methyl or Methylene Carbon ##
+ ## 9 Methyl or Methylene Hydrogen ##
+ ## 10 Hydroxyl Oxygen ##
+ ## 11 Hydroxyl Hydrogen ##
+ ## 12 Sulfide or Disulfide Sulfur ##
+ ## 13 Sulfhydryl Hydrogen ##
+ ## 14 Thiolate Sulfur ##
+ ## 15 Proline Backbone Nitrogen ##
+ ## 16 Proline Ring Methylene Carbon ##
+ ## 17 Phenyl Carbon ##
+ ## 18 Phenyl Hydrogen ##
+ ## 19 Phenolic Oxygen ##
+ ## 20 Phenolic Hydrogen ##
+ ## 21 Phenoxide Oxygen ##
+ ## 22 Indole Carbon ##
+ ## 23 Indole CH Hydrogen ##
+ ## 24 Imidazole or Indole NH Nitrogen ##
+ ## 25 Imidazole or Indole NH Hydrogen ##
+ ## 26 Imidazole C=C Carbon ##
+ ## 27 Imidazole CH Hydrogen ##
+ ## 28 Imidazole N=C-N Carbon ##
+ ## 29 Imidazole C=N Nitrogen ##
+ ## 30 Carboxylate Carbon ##
+ ## 31 Carboxylate Oxygen ##
+ ## 32 Carboxylic Acid Carbonyl Oxygen ##
+ ## 33 Carboxylic Acid Hydroxyl Oxygen ##
+ ## 34 Carboxylic Acid Hydrogen ##
+ ## 35 Amine or Ammonium Nitrogen ##
+ ## 36 Ammonium Hydrogen ##
+ ## 37 Amine Hydrogen ##
+ ## 38 Guanidinium Hydrogen ##
+ ## 39 Guanidinium Carbon ##
+ ## 40 Acetyl or NMe Methyl Carbon ##
+ ## 41 N-Terminal Ammonium Nitrogen ##
+ ## 42 N-Terminal Ammonium Hydrogen ##
+ ## ##
+ ###############################################
+
+
+ #############################
+ ## ##
+ ## Atom Type Definitions ##
+ ## ##
+ #############################
+
+
+atom 1 1 N "Glycine N" 7 14.003 3
+atom 2 2 CA "Glycine CA" 6 12.000 4
+atom 3 3 C "Glycine C" 6 12.000 3
+atom 4 4 HN "Glycine HN" 1 1.008 1
+atom 5 5 O "Glycine O" 8 15.995 1
+atom 6 6 H "Glycine HA" 1 1.008 1
+atom 7 1 N "Alanine N" 7 14.003 3
+atom 8 7 CA "Alanine CA" 6 12.000 4
+atom 9 3 C "Alanine C" 6 12.000 3
+atom 10 4 HN "Alanine HN" 1 1.008 1
+atom 11 5 O "Alanine O" 8 15.995 1
+atom 12 6 H "Alanine HA" 1 1.008 1
+atom 13 8 C "Alanine CB" 6 12.000 4
+atom 14 9 H "Alanine HB" 1 1.008 1
+atom 15 7 C "Valine CB" 6 12.000 4
+atom 16 6 H "Valine HB" 1 1.008 1
+atom 17 8 C "Valine CG" 6 12.000 4
+atom 18 9 H "Valine HG" 1 1.008 1
+atom 19 8 C "Leucine CB" 6 12.000 4
+atom 20 9 H "Leucine HB" 1 1.008 1
+atom 21 7 C "Leucine CG" 6 12.000 4
+atom 22 6 H "Leucine HG" 1 1.008 1
+atom 23 8 C "Leucine CD" 6 12.000 4
+atom 24 9 H "Leucine HD" 1 1.008 1
+atom 25 7 C "Isoleucine CB" 6 12.000 4
+atom 26 6 H "Isoleucine HB" 1 1.008 1
+atom 27 8 C "Isoleucine CG" 6 12.000 4
+atom 28 9 H "Isoleucine HG" 1 1.008 1
+atom 29 8 C "Isoleucine CG" 6 12.000 4
+atom 30 9 H "Isoleucine HG" 1 1.008 1
+atom 31 8 C "Isoleucine CD" 6 12.000 4
+atom 32 9 H "Isoleucine HD" 1 1.008 1
+atom 33 7 CA "Serine CA" 6 12.000 4
+atom 34 8 C "Serine CB" 6 12.000 4
+atom 35 9 H "Serine HB" 1 1.008 1
+atom 36 10 OH "Serine OG" 8 15.995 2
+atom 37 11 HO "Serine HG" 1 1.008 1
+atom 38 7 C "Threonine CB" 6 12.000 4
+atom 39 6 H "Threonine HB" 1 1.008 1
+atom 40 8 C "Threonine CG" 6 12.000 4
+atom 41 9 H "Threonine HG" 1 1.008 1
+atom 42 10 OH "Threonine O" 8 15.995 2
+atom 43 11 HO "Threonine H" 1 1.008 1
+atom 44 7 CA "Cysteine CA" 6 12.000 4
+atom 45 8 C "Cysteine CB" 6 12.000 4
+atom 46 9 H "Cysteine HB" 1 1.008 1
+atom 47 12 SH "Cysteine SG" 16 31.972 2
+atom 48 13 HS "Cysteine HG" 1 1.008 1
+atom 49 12 SS "Cystine SG" 16 31.972 2
+atom 50 8 C "Cysteine Anion CB" 6 12.000 4
+atom 51 9 H "Cysteine Anion HB" 1 1.008 1
+atom 52 14 S "Cysteine Anion S-" 16 31.972 1
+atom 53 15 N "Proline N" 7 14.003 3
+atom 54 7 CA "Proline CA" 6 12.000 4
+atom 55 3 C "Proline C" 6 12.000 3
+atom 56 5 O "Proline O" 8 15.995 1
+atom 57 6 H "Proline HA" 1 1.008 1
+atom 58 16 C "Proline CB" 6 12.000 4
+atom 59 9 H "Proline HB" 1 1.008 1
+atom 60 16 C "Proline CG" 6 12.000 4
+atom 61 9 H "Proline HG" 1 1.008 1
+atom 62 16 C "Proline CD" 6 12.000 4
+atom 63 6 H "Proline HD" 1 1.008 1
+atom 64 8 C "Phenylalanine CB" 6 12.000 4
+atom 65 9 H "Phenylalanine HB" 1 1.008 1
+atom 66 17 C "Phenylalanine CG" 6 12.000 3
+atom 67 17 C "Phenylalanine CD" 6 12.000 3
+atom 68 18 H "Phenylalanine HD" 1 1.008 1
+atom 69 17 C "Phenylalanine CE" 6 12.000 3
+atom 70 18 H "Phenylalanine HE" 1 1.008 1
+atom 71 17 C "Phenylalanine CZ" 6 12.000 3
+atom 72 18 H "Phenylalanine HZ" 1 1.008 1
+atom 73 8 C "Tyrosine CB" 6 12.000 4
+atom 74 9 H "Tyrosine HB" 1 1.008 1
+atom 75 17 C "Tyrosine CG" 6 12.000 3
+atom 76 17 C "Tyrosine CD" 6 12.000 3
+atom 77 18 H "Tyrosine HD" 1 1.008 1
+atom 78 17 C "Tyrosine CE" 6 12.000 3
+atom 79 18 H "Tyrosine HE" 1 1.008 1
+atom 80 17 C "Tyrosine CZ" 6 12.000 3
+atom 81 19 OH "Tyrosine OH" 8 15.995 2
+atom 82 20 HO "Tyrosine HH" 1 1.008 1
+atom 83 8 C "Tyrosine Anion CB" 6 12.000 4
+atom 84 9 H "Tyrosine Anion HB" 1 1.008 1
+atom 85 17 C "Tyrosine Anion CG" 6 12.000 3
+atom 86 17 C "Tyrosine Anion CD" 6 12.000 3
+atom 87 18 H "Tyrosine Anion HD" 1 1.008 1
+atom 88 17 C "Tyrosine Anion CE" 6 12.000 3
+atom 89 18 H "Tyrosine Anion HE" 1 1.008 1
+atom 90 17 C "Tyrosine Anion CZ" 6 12.000 3
+atom 91 21 O- "Tyrosine Anion O-" 8 15.995 1
+atom 92 8 C "Tryptophan CB" 6 12.000 4
+atom 93 9 H "Tryptophan HB" 1 1.008 1
+atom 94 22 C "Tryptophan CG" 6 12.000 3
+atom 95 22 C "Tryptophan CD1" 6 12.000 3
+atom 96 23 H "Tryptophan HD1" 1 1.008 1
+atom 97 22 C "Tryptophan CD2" 6 12.000 3
+atom 98 24 N "Tryptophan NE1" 7 14.003 3
+atom 99 25 HN "Tryptophan HE1" 1 1.008 1
+atom 100 22 C "Tryptophan CE2" 6 12.000 3
+atom 101 22 C "Tryptophan CE3" 6 12.000 3
+atom 102 23 H "Tryptophan HE3" 1 1.008 1
+atom 103 22 C "Tryptophan CZ2" 6 12.000 3
+atom 104 23 H "Tryptophan HZ2" 1 1.008 1
+atom 105 22 C "Tryptophan CZ3" 6 12.000 3
+atom 106 23 H "Tryptophan HZ3" 1 1.008 1
+atom 107 22 C "Tryptophan CH2" 6 12.000 3
+atom 108 23 H "Tryptophan HH2" 1 1.008 1
+atom 109 8 C "Histidine (+) CB" 6 12.000 4
+atom 110 9 H "Histidine (+) HB" 1 1.008 1
+atom 111 26 C "Histidine (+) CG" 6 12.000 3
+atom 112 24 N "Histidine (+) ND1" 7 14.003 3
+atom 113 25 HN "Histidine (+) HD1" 1 1.008 1
+atom 114 26 C "Histidine (+) CD2" 6 12.000 3
+atom 115 27 H "Histidine (+) HD2" 1 1.008 1
+atom 116 28 C "Histidine (+) CE1" 6 12.000 3
+atom 117 27 H "Histidine (+) HE1" 1 1.008 1
+atom 118 24 N "Histidine (+) NE2" 7 14.003 3
+atom 119 25 HN "Histidine (+) HE2" 1 1.008 1
+atom 120 8 C "Histidine (HD) CB" 6 12.000 4
+atom 121 9 H "Histidine (HD) HB" 1 1.008 1
+atom 122 26 C "Histidine (HD) CG" 6 12.000 3
+atom 123 24 N "Histidine (HD) ND1" 7 14.003 3
+atom 124 25 HN "Histidine (HD) HD1" 1 1.008 1
+atom 125 26 C "Histidine (HD) CD2" 6 12.000 3
+atom 126 27 H "Histidine (HD) HD2" 1 1.008 1
+atom 127 28 C "Histidine (HD) CE1" 6 12.000 3
+atom 128 27 H "Histidine (HD) HE1" 1 1.008 1
+atom 129 29 N "Histidine (HD) NE2" 7 14.003 2
+atom 130 8 C "Histidine (HE) CB" 6 12.000 4
+atom 131 9 H "Histidine (HE) HB" 1 1.008 1
+atom 132 26 C "Histidine (HE) CG" 6 12.000 3
+atom 133 29 N "Histidine (HE) ND1" 7 14.003 2
+atom 134 26 C "Histidine (HE) CD2" 6 12.000 3
+atom 135 27 H "Histidine (HE) HD2" 1 1.008 1
+atom 136 28 C "Histidine (HE) CE1" 6 12.000 3
+atom 137 27 H "Histidine (HE) HE1" 1 1.008 1
+atom 138 24 N "Histidine (HE) NE2" 7 14.003 3
+atom 139 25 HN "Histidine (HE) HE2" 1 1.008 1
+atom 140 8 C "Aspartate CB" 6 12.000 4
+atom 141 9 H "Aspartate HB" 1 1.008 1
+atom 142 30 C "Aspartate CG" 6 12.000 3
+atom 143 31 O "Aspartate OD" 8 15.995 1
+atom 144 8 C "Aspartic Acid CB" 6 12.000 4
+atom 145 9 H "Aspartic Acid HB" 1 1.008 1
+atom 146 30 C "Aspartic Acid CG" 6 12.000 3
+atom 147 32 O "Aspartic Acid OD1" 8 15.995 1
+atom 148 33 OH "Aspartic Acid OD2" 8 15.995 2
+atom 149 34 HO "Aspartic Acid HD2" 1 1.008 1
+atom 150 8 C "Asparagine CB" 6 12.000 4
+atom 151 9 H "Asparagine HB" 1 1.008 1
+atom 152 3 C "Asparagine CG" 6 12.000 3
+atom 153 5 O "Asparagine OD1" 8 15.995 1
+atom 154 1 N "Asparagine ND2" 7 14.003 3
+atom 155 4 HN "Asparagine HD2" 1 1.008 1
+atom 156 8 C "Glutamate CB" 6 12.000 4
+atom 157 9 H "Glutamate HB" 1 1.008 1
+atom 158 8 C "Glutamate CG" 6 12.000 4
+atom 159 9 H "Glutamate HG" 1 1.008 1
+atom 160 30 C "Glutamate CD" 6 12.000 3
+atom 161 31 O "Glutamate OE" 8 15.995 1
+atom 162 8 C "Glutamic Acid CB" 6 12.000 4
+atom 163 9 H "Glutamic Acid HB" 1 1.008 1
+atom 164 8 C "Glutamic Acid CG" 6 12.000 4
+atom 165 9 H "Glutamic Acid HG" 1 1.008 1
+atom 166 30 C "Glutamic Acid CD" 6 12.000 3
+atom 167 32 O "Glutamic Acid OE1" 8 15.995 1
+atom 168 33 OH "Glutamic Acid OE2" 8 15.995 2
+atom 169 34 HO "Glutamic Acid HE2" 1 1.008 1
+atom 170 8 C "Glutamine CB" 6 12.000 4
+atom 171 9 H "Glutamine HB" 1 1.008 1
+atom 172 8 C "Glutamine CG" 6 12.000 4
+atom 173 9 H "Glutamine HG" 1 1.008 1
+atom 174 3 C "Glutamine CD" 6 12.000 3
+atom 175 5 O "Glutamine OE1" 8 15.995 1
+atom 176 1 N "Glutamine NE2" 7 14.003 3
+atom 177 4 HN "Glutamine HE2" 1 1.008 1
+atom 178 8 C "Methionine CB" 6 12.000 4
+atom 179 9 H "Methionine HB" 1 1.008 1
+atom 180 8 C "Methionine CG" 6 12.000 4
+atom 181 9 H "Methionine HG" 1 1.008 1
+atom 182 12 S "Methionine SD" 16 31.972 2
+atom 183 8 C "Methionine CE" 6 12.000 4
+atom 184 9 H "Methionine HE" 1 1.008 1
+atom 185 8 C "Lysine CB" 6 12.000 4
+atom 186 9 H "Lysine HB" 1 1.008 1
+atom 187 8 C "Lysine CG" 6 12.000 4
+atom 188 9 H "Lysine HG" 1 1.008 1
+atom 189 8 C "Lysine CD" 6 12.000 4
+atom 190 9 H "Lysine HD" 1 1.008 1
+atom 191 8 C "Lysine CE" 6 12.000 4
+atom 192 9 H "Lysine HE" 1 1.008 1
+atom 193 35 N "Lysine NZ" 7 14.003 4
+atom 194 36 HN "Lysine HN" 1 1.008 1
+atom 195 8 C "Lysine (Neutral) CB" 6 12.000 4
+atom 196 9 H "Lysine (Neutral) HB" 1 1.008 1
+atom 197 8 C "Lysine (Neutral) CG" 6 12.000 4
+atom 198 9 H "Lysine (Neutral) HG" 1 1.008 1
+atom 199 8 C "Lysine (Neutral) CD" 6 12.011 4
+atom 200 9 H "Lysine (Neutral) HD" 1 1.008 1
+atom 201 8 C "Lysine (Neutral) CE" 6 12.011 4
+atom 202 9 H "Lysine (Neutral) HE" 1 1.008 1
+atom 203 35 N "Lysine (Neutral) NZ" 7 14.007 3
+atom 204 37 HN "Lysine (Neutral) HN" 1 1.008 1
+atom 205 8 C "Arginine CB" 6 12.000 4
+atom 206 9 H "Arginine HB" 1 1.008 1
+atom 207 8 C "Arginine CG" 6 12.000 4
+atom 208 9 H "Arginine HG" 1 1.008 1
+atom 209 8 C "Arginine CD" 6 12.000 4
+atom 210 9 H "Arginine HD" 1 1.008 1
+atom 211 1 N "Arginine NE" 7 14.003 3
+atom 212 38 HN "Arginine HE" 1 1.008 1
+atom 213 39 C "Arginine CZ" 6 12.000 3
+atom 214 1 N "Arginine NH" 7 14.003 3
+atom 215 38 HN "Arginine HH" 1 1.008 1
+atom 216 8 C "Ornithine CB" 6 12.000 4
+atom 217 9 H "Ornithine HB" 1 1.008 1
+atom 218 8 C "Ornithine CG" 6 12.000 4
+atom 219 9 H "Ornithine HG" 1 1.008 1
+atom 220 8 C "Ornithine CD" 6 12.000 4
+atom 221 9 H "Ornithine HD" 1 1.008 1
+atom 222 35 N "Ornithine NE" 7 14.003 4
+atom 223 36 HN "Ornithine HE" 1 1.008 1
+atom 224 40 C "Acetyl Cap CH3" 6 12.000 4
+atom 225 6 H "Acetyl Cap H3C" 1 1.008 1
+atom 226 3 C "Acetyl Cap C" 6 12.000 3
+atom 227 5 O "Acetyl Cap O" 8 15.995 1
+atom 228 1 N "Amide Cap NH2" 7 14.003 3
+atom 229 4 HN "Amide Cap H2N" 1 1.008 1
+atom 230 1 N "N-MeAmide Cap N" 7 14.003 3
+atom 231 4 HN "N-MeAmide Cap HN" 1 1.008 1
+atom 232 40 C "N-MeAmide Cap CH3" 6 12.000 4
+atom 233 6 H "N-MeAmide Cap H3C" 1 1.008 1
+atom 234 41 N "N-Terminal NH3+" 7 14.003 4
+atom 235 42 H "N-Terminal H3N+" 1 1.008 1
+atom 236 35 N "N-Terminal NH2" 7 14.003 3
+atom 237 37 H "N-Terminal H2N" 1 1.008 1
+atom 238 30 C "C-Terminal COO-" 6 12.000 3
+atom 239 31 O "C-Terminal COO-" 8 15.995 1
+atom 240 30 C "C-Terminal COOH" 6 12.000 3
+atom 241 32 O "C-Terminal COOH" 8 15.995 1
+atom 242 33 OH "C-Terminal COOH" 8 15.995 2
+atom 243 34 HO "C-Terminal COOH" 1 1.008 1
+atom 244 41 N "N-Terminal PRO NH2+" 7 14.003 4
+atom 245 42 HN "N-Terminal PRO H2N+" 1 1.008 1
+atom 246 7 CA "N-Terminal PRO CA" 6 12.000 4
+atom 247 3 C "N-Terminal PRO C" 6 12.000 3
+atom 248 5 O "N-Terminal PRO O" 8 15.995 1
+atom 249 6 H "N-Terminal PRO HA" 1 1.008 1
+atom 250 16 C "N-Terminal PRO CD" 6 12.000 4
+atom 251 6 H "N-Terminal PRO HD" 1 1.008 1
+atom 252 43 N* "Adenine N9" 7 14.007 3
+atom 253 44 CB "Adenine C4" 6 12.011 3
+atom 254 44 CB "Adenine C5" 6 12.011 3
+atom 255 45 NB "Adenine N7" 7 14.007 2
+atom 256 46 CK "Adenine C8" 6 12.011 3
+atom 257 47 NC "Adenine N3" 7 14.007 2
+atom 258 48 CQ "Adenine C2" 6 12.011 3
+atom 259 47 NC "Adenine N1" 7 14.007 2
+atom 260 49 CA "Adenine C6" 6 12.011 3
+atom 261 50 H5 "Adenine H2" 1 1.008 1
+atom 262 51 N2 "Adenine N6" 7 14.007 3
+atom 263 52 H "Adenine H61" 1 1.008 1
+atom 264 52 H "Adenine H62" 1 1.008 1
+atom 265 50 H5 "Adenine H8" 1 1.008 1
+atom 266 43 N* "Cytosine N1" 7 14.007 3
+atom 267 53 C "Cytosine C2" 6 12.011 3
+atom 268 47 NC "Cytosine N3" 7 14.007 2
+atom 269 49 CA "Cytosine C4" 6 12.011 3
+atom 270 54 CM "Cytosine C5" 6 12.011 3
+atom 271 54 CM "Cytosine C6" 6 12.011 3
+atom 272 55 O "Cytosine O2" 8 15.999 1
+atom 273 51 N2 "Cytosine N4" 7 14.007 3
+atom 274 52 H "Cytosine H41" 1 1.008 1
+atom 275 52 H "Cytosine H42" 1 1.008 1
+atom 276 56 HA "Cytosine H5" 1 1.008 1
+atom 277 57 H4 "Cytosine H6" 1 1.008 1
+atom 278 43 N* "Guanine N9" 7 14.007 3
+atom 279 44 CB "Guanine C4" 6 12.011 3
+atom 280 44 CB "Guanine C5" 6 12.011 3
+atom 281 45 NB "Guanine N7" 7 14.007 2
+atom 282 46 CK "Guanine C8" 6 12.011 3
+atom 283 47 NC "Guanine N3" 7 14.007 2
+atom 284 49 CA "Guanine C2" 6 12.011 3
+atom 285 58 NA "Guanine N1" 7 14.007 3
+atom 286 53 C "Guanine C6" 6 12.011 3
+atom 287 59 H "Guanine H1" 1 1.008 1
+atom 288 51 N2 "Guanine N2" 7 14.007 3
+atom 289 52 H "Guanine H21" 1 1.008 1
+atom 290 52 H "Guanine H22" 1 1.008 1
+atom 291 55 O "Guanine O6" 8 15.999 1
+atom 292 50 H5 "Guanine H8" 1 1.008 1
+atom 293 43 N* "Thymine N1" 7 14.007 3
+atom 294 53 C "Thymine C2" 6 12.011 3
+atom 295 58 NA "Thymine N3" 7 14.007 3
+atom 296 53 C "Thymine C4" 6 12.011 3
+atom 297 54 CM "Thymine C5" 6 12.011 3
+atom 298 54 CM "Thymine C6" 6 12.011 3
+atom 299 55 O "Thymine O2" 8 15.999 1
+atom 300 59 H "Thymine H3" 1 1.008 1
+atom 301 55 O "Thymine O4" 8 15.999 1
+atom 302 60 CT "Thymine C7" 6 12.011 4
+atom 303 61 HC "Thymine H7" 1 1.008 1
+atom 304 57 H4 "Thymine H6" 1 1.008 1
+atom 305 43 N* "Uracil N1" 7 14.007 3
+atom 306 53 C "Uracil C2" 6 12.011 3
+atom 307 58 NA "Uracil N3" 7 14.007 3
+atom 308 53 C "Uracil C4" 6 12.011 3
+atom 309 54 CM "Uracil C5" 6 12.011 3
+atom 310 54 CM "Uracil C6" 6 12.011 3
+atom 311 55 O "Uracil O2" 8 15.999 1
+atom 312 59 H "Uracil H3" 1 1.008 1
+atom 313 55 O "Uracil O4" 8 15.999 1
+atom 314 56 HA "Uracil H5" 1 1.008 1
+atom 315 57 H4 "Uracil H6" 1 1.008 1
+atom 316 62 OS "Ribose O5' (CU)" 8 15.999 2
+atom 317 60 CT "Ribose C5' (CU)" 6 12.011 4
+atom 318 61 H1 "Ribose H5'1 (CU)" 1 1.008 1
+atom 319 61 H1 "Ribose H5'2 (CU)" 1 1.008 1
+atom 320 63 CT "Ribose C4' (CU)" 6 12.011 4
+atom 321 64 H1 "Ribose H4' (CU)" 1 1.008 1
+atom 322 62 OS "Ribose O4' (CU)" 8 15.999 2
+atom 323 63 CT "Ribose C1' (CU)" 6 12.011 4
+atom 324 65 H2 "Ribose H1' (CU)" 1 1.008 1
+atom 325 63 CT "Ribose C3' (CU)" 6 12.011 4
+atom 326 64 H1 "Ribose H3' (CU)" 1 1.008 1
+atom 327 63 CT "Ribose C2' (CU)" 6 12.011 4
+atom 328 64 H1 "Ribose H2'1 (CU)" 1 1.008 1
+atom 329 66 OH "Ribose O2' (CU)" 8 15.999 2
+atom 330 67 HO "Ribose HO'2 (CU)" 1 1.008 1
+atom 331 62 OS "Ribose O3' (CU)" 8 15.999 2
+atom 332 62 OS "Ribose O5' (AG)" 8 15.999 2
+atom 333 60 CT "Ribose C5' (AG)" 6 12.011 4
+atom 334 61 H1 "Ribose H5'1 (AG)" 1 1.008 1
+atom 335 61 H1 "Ribose H5'2 (AG)" 1 1.008 1
+atom 336 63 CT "Ribose C4' (AG)" 6 12.011 4
+atom 337 64 H1 "Ribose H4' (AG)" 1 1.008 1
+atom 338 68 OS "Ribose O4' (AG)" 8 15.999 2
+atom 339 63 CT "Ribose C1' (AG)" 6 12.011 4
+atom 340 65 H2 "Ribose H1' (AG)" 1 1.008 1
+atom 341 63 CT "Ribose C3' (AG)" 6 12.011 4
+atom 342 64 H1 "Ribose H3' (AG)" 1 1.008 1
+atom 343 63 CT "Ribose C2' (AG)" 6 12.011 4
+atom 344 64 H1 "Ribose H2'1 (AG)" 1 1.008 1
+atom 345 66 OH "Ribose O2' (AG)" 8 15.999 2
+atom 346 67 HO "Ribose HO'2 (AG)" 1 1.008 1
+atom 347 62 OS "Ribose O3' (AG)" 8 15.999 2
+atom 348 62 OS "Deoxyribose O5' (CT)" 8 15.999 2
+atom 349 60 CT "Deoxyribose C5' (CT)" 6 12.011 4
+atom 350 61 H1 "Deoxyribose H5'1 (CT)" 1 1.008 1
+atom 351 61 H1 "Deoxyribose H5'2 (CT)" 1 1.008 1
+atom 352 69 CT "Deoxyribose C4' (CT)" 6 12.011 4
+atom 353 64 H1 "Deoxyribose H4' (CT)" 1 1.008 1
+atom 354 62 OS "Deoxyribose O4' (CT)" 8 15.999 2
+atom 355 69 CT "Deoxyribose C1' (CT)" 6 12.011 4
+atom 356 65 H2 "Deoxyribose H1' (CT)" 1 1.008 1
+atom 357 69 CT "Deoxyribose C3' (CT)" 6 12.011 4
+atom 358 64 H1 "Deoxyribose H3' (CT)" 1 1.008 1
+atom 359 69 CT "Deoxyribose C2' (CT)" 6 12.011 4
+atom 360 64 H1 "Deoxyribose H2'1 (CT)" 1 1.008 1
+atom 361 64 H1 "Deoxyribose H2'2 (CT)" 1 1.008 1
+atom 362 62 OS "Deoxyribose O3' (CT)" 8 15.999 2
+atom 363 62 OS "Deoxyribose O5' (AG)" 8 15.999 2
+atom 364 60 CT "Deoxyribose C5' (AG)" 6 12.011 4
+atom 365 61 H1 "Deoxyribose H5'1 (AG)" 1 1.008 1
+atom 366 61 H1 "Deoxyribose H5'2 (AG)" 1 1.008 1
+atom 367 69 CT "Deoxyribose C4' (AG)" 6 12.011 4
+atom 368 64 H1 "Deoxyribose H4' (AG)" 1 1.008 1
+atom 369 68 OS "Deoxyribose O4' (AG)" 8 15.999 2
+atom 370 69 CT "Deoxyribose C1' (AG)" 6 12.011 4
+atom 371 65 H2 "Deoxyribose H1' (AG)" 1 1.008 1
+atom 372 69 CT "Deoxyribose C3' (AG)" 6 12.011 4
+atom 373 64 H1 "Deoxyribose H3' (AG)" 1 1.008 1
+atom 374 69 CT "Deoxyribose C2' (AG)" 6 12.011 4
+atom 375 64 H1 "Deoxyribose H2'1 (AG)" 1 1.008 1
+atom 376 64 H1 "Deoxyribose H2'2 (AG)" 1 1.008 1
+atom 377 62 OS "Deoxyribose O3' (AG)" 8 15.999 2
+atom 378 70 P "R-Phosphodiester P" 15 30.974 4
+atom 379 71 O2 "R-Phosphodiester OP" 8 15.999 1
+atom 380 62 OH "R-5'-Hydroxyl O5'T" 8 15.999 2
+atom 381 72 HO "R-5'-Hydroxyl H5T" 1 1.008 1
+atom 382 62 OS "R-5'-Phosphate O5'" 8 15.999 2
+atom 383 70 P "R-5'-Phosphate P" 15 30.974 4
+atom 384 71 O2 "R-5'-Phosphate OP" 8 15.999 1
+atom 385 62 OH "R-3'-Hydroxyl O3'T" 8 15.999 2
+atom 386 72 HO "R-3'-Hydroxyl H3T" 1 1.008 1
+atom 387 62 OS "R-3'-Phosphate O3'" 8 15.999 2
+atom 388 70 P "R-3'-Phosphate P" 15 30.974 4
+atom 389 71 O2 "R-3'-Phosphate OP" 8 15.999 1
+atom 390 70 P "D-Phosphodiester P" 15 30.974 4
+atom 391 71 O2 "D-Phosphodiester OP" 8 15.999 1
+atom 392 62 OH "D-5'-Hydroxyl O5'T" 8 15.999 2
+atom 393 72 HO "D-5'-Hydroxyl H5T" 1 1.008 1
+atom 394 62 OS "D-5'-Phosphate O5'" 8 15.999 2
+atom 395 70 P "D-5'-Phosphate P" 15 30.974 4
+atom 396 71 O2 "D-5'-Phosphate OP" 8 15.999 1
+atom 397 62 OH "D-3'-Hydroxyl O3'T" 8 15.999 2
+atom 398 72 HO "D-3'-Hydroxyl H3T" 1 1.008 1
+atom 399 62 OS "D-3'-Phosphate O3'" 8 15.999 2
+atom 400 70 P "D-3'-Phosphate P" 15 30.974 4
+atom 401 71 O2 "D-3'-Phosphate OP" 8 15.999 1
+atom 402 73 O "AMOEBA Water O" 8 15.999 2
+atom 403 74 H "AMOEBA Water H" 1 1.008 1
+atom 404 75 Li+ "Lithium Ion Li+" 3 6.941 0
+atom 405 76 Na+ "Sodium Ion Na+" 11 22.990 0
+atom 406 77 K+ "Potassium Ion K+" 19 39.098 0
+atom 407 78 Rb+ "Rubidium Ion Rb+" 37 85.468 0
+atom 408 79 Cs+ "Cesium Ion Cs+" 55 132.905 0
+atom 409 80 Be+ "Beryllium Ion Be+2" 4 9.012 0
+atom 410 81 Mg+ "Magnesium Ion Mg+2" 12 24.305 0
+atom 411 82 Ca+ "Calcium Ion Ca+2" 20 40.078 0
+atom 412 83 Zn+ "Zinc Ion Zn+2" 30 65.380 0
+atom 413 84 F- "Fluoride Ion F-" 9 18.998 0
+atom 414 85 Cl- "Chloride Ion Cl-" 17 35.453 0
+atom 415 86 Br- "Bromide Ion Br-" 35 79.904 0
+atom 416 87 I- "Iodide Ion I-" 53 126.904 0
+
+
+ ################################
+ ## ##
+ ## Van der Waals Parameters ##
+ ## ##
+ ################################
+
+
+vdw 1 3.7100 0.1100
+vdw 2 3.8200 0.1010
+vdw 3 3.8200 0.1060
+vdw 4 2.5900 0.0220 0.900
+vdw 5 3.3000 0.1120
+vdw 6 2.9400 0.0260 0.910
+vdw 7 3.6500 0.1010
+vdw 8 3.8200 0.1010
+vdw 9 2.9800 0.0240 0.920
+vdw 10 3.4050 0.1100
+vdw 11 2.6550 0.0135 0.910
+vdw 12 3.9100 0.3850
+vdw 13 3.0000 0.0265 0.980
+vdw 14 4.3500 0.3850
+vdw 15 3.7100 0.1100
+vdw 16 3.8200 0.1010
+vdw 17 3.8000 0.0890
+vdw 18 2.9800 0.0260 0.920
+vdw 19 3.4050 0.1100
+vdw 20 2.6550 0.0135 0.910
+vdw 21 3.3200 0.1120
+vdw 22 3.8000 0.1010
+vdw 23 2.9800 0.0260 0.920
+vdw 24 3.7100 0.1100
+vdw 25 2.5900 0.0220 0.900
+vdw 26 3.8000 0.1010
+vdw 27 2.9800 0.0260 0.920
+vdw 28 3.8000 0.1010
+vdw 29 3.7100 0.1100
+vdw 30 3.8200 0.1060
+vdw 31 3.4500 0.1120
+vdw 32 3.3000 0.1120
+vdw 33 3.4050 0.1100
+vdw 34 2.6550 0.0150 0.910
+vdw 35 3.7100 0.1050
+vdw 36 2.4800 0.0180 0.910
+vdw 37 2.7000 0.0200 0.910
+vdw 38 2.4200 0.0200 0.900
+vdw 39 3.6500 0.1010
+vdw 40 3.8200 0.1010
+vdw 41 3.7100 0.1050
+vdw 42 2.4800 0.0180 0.910
+vdw 43 3.6800 0.1050
+vdw 44 3.7800 0.1010
+vdw 45 3.5000 0.1010
+vdw 46 3.7800 0.1010
+vdw 47 3.5000 0.1050
+vdw 48 3.7800 0.1010
+vdw 49 3.7800 0.1010
+vdw 50 2.6000 0.0180 0.910
+vdw 51 3.5000 0.1010
+vdw 52 2.5500 0.0190 0.910
+vdw 53 3.7800 0.1010
+vdw 54 3.7800 0.1010
+vdw 55 3.3000 0.1120
+vdw 56 2.8000 0.0240 0.910
+vdw 57 2.8000 0.0240 0.910
+vdw 58 3.5000 0.1050
+vdw 59 2.3000 0.0101 0.900
+vdw 60 3.8200 0.1010
+vdw 61 2.9800 0.0240 0.920
+vdw 62 3.4050 0.1120
+vdw 63 3.8200 0.1010
+vdw 64 2.9800 0.0240 0.920
+vdw 65 2.9800 0.0240 0.920
+vdw 66 3.4050 0.1100
+vdw 67 2.6550 0.0135 0.910
+vdw 68 3.4050 0.1100
+vdw 69 3.8200 0.1010
+vdw 70 4.4500 0.3900
+vdw 71 3.3600 0.1120
+vdw 72 2.6550 0.0135 0.910
+vdw 73 3.4050 0.1100
+vdw 74 2.6550 0.0135 0.910
+vdw 75 2.2000 0.0660
+vdw 76 2.9550 0.2800
+vdw 77 3.6800 0.3500
+vdw 78 3.9000 0.3800
+vdw 79 4.1400 0.4200
+vdw 80 1.8800 0.0910
+vdw 81 2.9400 0.3000
+vdw 82 3.6300 0.3500
+vdw 83 2.6800 0.2220
+vdw 84 3.4300 0.2500
+vdw 85 4.1200 0.3400
+vdw 86 4.3200 0.4300
+vdw 87 4.6100 0.5200
+
+
+ #####################################
+ ## ##
+ ## Van der Waals Pair Parameters ##
+ ## ##
+ #####################################
+
+
+vdwpr 77 85 4.2360 0.1512
+vdwpr 77 86 4.3790 0.1664
+vdwpr 77 87 4.6360 0.1720
+vdwpr 78 85 4.3150 0.1859
+vdwpr 78 86 4.4480 0.2068
+vdwpr 78 87 4.6900 0.2145
+vdwpr 79 85 4.3450 0.2894
+vdwpr 79 86 4.4750 0.3307
+vdwpr 79 87 4.7110 0.3466
+
+
+ ##################################
+ ## ##
+ ## Bond Stretching Parameters ##
+ ## ##
+ ##################################
+
+
+bond 1 2 375.00 1.4370
+bond 1 3 482.00 1.3450
+bond 1 4 487.00 1.0280
+bond 1 7 375.00 1.4370
+bond 1 8 374.80 1.4460
+bond 1 38 487.00 1.0280
+bond 1 39 491.40 1.3250
+bond 1 40 375.00 1.4370
+bond 2 3 345.00 1.5090
+bond 2 6 341.00 1.1120
+bond 2 30 345.00 1.5090
+bond 2 35 381.30 1.4610
+bond 2 41 381.30 1.4480
+bond 3 5 662.00 1.2255
+bond 3 7 345.00 1.5090
+bond 3 8 345.00 1.5090
+bond 3 15 482.00 1.3450
+bond 3 40 345.00 1.5090
+bond 6 7 341.00 1.1120
+bond 6 16 341.00 1.1120
+bond 6 40 341.00 1.1120
+bond 7 7 323.00 1.5250
+bond 7 8 323.00 1.5250
+bond 7 10 410.00 1.4130
+bond 7 15 375.00 1.4370
+bond 7 16 323.00 1.5250
+bond 7 30 345.00 1.5090
+bond 7 35 381.30 1.4610
+bond 7 41 381.30 1.4480
+bond 8 8 323.00 1.5250
+bond 8 9 341.00 1.1120
+bond 8 10 410.00 1.4130
+bond 8 12 215.80 1.8050
+bond 8 17 453.20 1.4990
+bond 8 22 345.00 1.5090
+bond 8 26 453.20 1.4930
+bond 8 30 345.00 1.5090
+bond 8 35 381.30 1.4480
+bond 8 14 216.00 1.8225
+bond 9 16 341.00 1.1120
+bond 10 11 548.90 0.9470
+bond 12 12 188.50 2.0190
+bond 12 13 278.40 1.3420
+bond 15 16 375.00 1.4370
+bond 16 16 323.00 1.5247
+bond 16 41 381.30 1.4480
+bond 17 17 471.90 1.3887
+bond 17 18 370.50 1.1000
+bond 17 19 431.60 1.3550
+bond 17 21 680.00 1.2747
+bond 19 20 548.90 0.9470
+bond 22 22 471.90 1.3887
+bond 22 23 370.50 1.1010
+bond 22 24 653.90 1.3550
+bond 24 25 467.60 1.0300
+bond 24 26 653.90 1.3730
+bond 24 28 653.90 1.3520
+bond 26 26 539.60 1.3710
+bond 26 27 370.50 1.0810
+bond 26 29 670.00 1.3740
+bond 27 28 370.50 1.0810
+bond 28 29 670.00 1.3270
+bond 30 31 705.00 1.2553
+bond 30 32 705.00 1.2255
+bond 30 33 431.60 1.3498
+bond 33 34 514.40 0.9737
+bond 35 36 461.90 1.0150
+bond 35 37 515.90 1.0190
+bond 41 42 461.90 1.0150
+bond 43 44 350.90 1.3888
+bond 43 46 470.70 1.3610
+bond 43 49 455.70 1.4430
+bond 43 53 435.20 1.3620
+bond 43 54 437.60 1.3300
+bond 43 63 498.90 1.4350
+bond 43 69 498.90 1.4350
+bond 43 72 575.00 1.0220
+bond 44 44 314.40 1.4223
+bond 44 45 342.20 1.3809
+bond 44 47 415.70 1.3439
+bond 44 49 335.20 1.3900
+bond 44 53 324.70 1.4280
+bond 45 46 588.30 1.2938
+bond 46 50 426.10 1.0820
+bond 47 48 439.00 1.3115
+bond 47 49 489.70 1.3083
+bond 47 53 432.70 1.3600
+bond 48 50 381.30 1.0910
+bond 49 50 402.10 1.0970
+bond 49 51 455.40 1.3516
+bond 49 54 410.30 1.4100
+bond 49 58 377.90 1.3460
+bond 51 52 300.00 1.0170
+bond 51 59 539.40 1.0170
+bond 53 54 420.70 1.4320
+bond 53 55 732.70 1.2320
+bond 53 58 210.70 1.3900
+bond 54 54 654.20 1.3200
+bond 54 56 441.30 1.0710
+bond 54 57 426.60 1.0760
+bond 54 60 292.30 1.4570
+bond 58 59 532.70 1.0480
+bond 60 61 398.50 1.1000
+bond 60 62 484.00 1.4150
+bond 60 63 390.10 1.5130
+bond 60 69 380.10 1.5130
+bond 62 63 484.00 1.4180
+bond 62 69 384.00 1.4180
+bond 62 70 450.10 1.5900
+bond 62 72 557.50 0.9650
+bond 63 63 385.10 1.5130
+bond 63 64 389.50 1.1000
+bond 63 65 392.00 1.1050
+bond 63 66 580.00 1.3750
+bond 63 68 484.00 1.4180
+bond 64 69 389.50 1.1000
+bond 65 69 405.10 1.0917
+bond 66 67 530.50 0.9620
+bond 68 69 384.00 1.4180
+bond 69 69 320.10 1.5130
+bond 70 71 776.90 1.4800
+bond 73 74 556.85 0.9572
+
+
+ ################################
+ ## ##
+ ## Angle Bending Parameters ##
+ ## ##
+ ################################
+
+
+anglep 2 1 3 50.00 122.00
+anglep 2 1 4 32.00 117.00
+anglep 3 1 4 36.00 121.00
+anglep 3 1 7 50.00 122.00
+anglep 3 1 40 50.00 121.00
+anglep 4 1 4 29.50 123.00
+anglep 4 1 7 32.00 117.00
+anglep 4 1 8 13.70 122.40
+anglep 4 1 39 41.70 120.50
+anglep 4 1 40 32.00 117.00
+anglep 8 1 38 13.70 122.40
+anglep 8 1 39 52.50 120.40
+anglep 38 1 38 29.50 120.00
+anglep 38 1 39 41.70 120.50
+angle 1 2 3 55.00 109.80
+angle 1 2 6 55.00 111.00
+angle 1 2 30 61.00 109.60
+angle 3 2 6 39.00 109.50
+angle 3 2 35 75.20 112.10
+angle 3 2 41 75.20 110.70
+angle 6 2 6 40.00 107.60
+angle 6 2 30 39.00 109.50
+angle 6 2 35 59.00 107.78
+angle 6 2 41 59.00 109.30
+anglep 1 3 2 70.00 113.40
+anglep 1 3 5 77.00 124.20
+anglep 1 3 7 70.00 113.40
+anglep 1 3 8 70.00 113.40
+anglep 1 3 40 41.00 113.40
+anglep 2 3 5 80.00 122.40
+anglep 2 3 15 70.00 113.40
+anglep 5 3 7 80.00 122.40
+anglep 5 3 8 80.00 122.40
+anglep 5 3 15 77.00 124.20
+anglep 5 3 40 80.00 122.40
+anglep 7 3 15 70.00 113.40
+anglep 15 3 40 41.00 113.40
+angle 1 7 3 61.00 109.60
+angle 1 7 6 55.00 111.00
+angle 1 7 7 54.00 111.30
+angle 1 7 8 54.00 111.30
+angle 1 7 30 61.00 109.60
+angle 3 7 6 39.00 109.50
+angle 3 7 7 58.00 110.60
+angle 3 7 8 58.00 110.60
+angle 3 7 15 61.00 109.60
+angle 3 7 16 58.00 110.60
+angle 3 7 35 75.20 112.10
+angle 3 7 41 75.20 110.70
+angle 6 7 7 42.00 110.70
+angle 6 7 8 42.00 112.80
+angle 6 7 10 59.00 110.00 108.90 108.70
+angle 6 7 15 55.00 111.00
+angle 6 7 16 42.00 112.80
+angle 6 7 30 39.00 109.50
+angle 6 7 35 59.00 107.78
+angle 6 7 41 59.00 109.30
+angle 7 7 8 48.20 109.50 110.20 111.00
+angle 7 7 10 59.70 107.50
+angle 7 7 30 58.00 110.60
+angle 7 7 35 75.20 109.00
+angle 7 7 41 56.10 108.50
+angle 8 7 8 48.20 109.50 110.20 111.00
+angle 8 7 10 59.70 107.50
+angle 8 7 30 58.00 110.60
+angle 8 7 35 75.20 109.00
+angle 8 7 41 75.20 110.70
+angle 15 7 16 54.00 104.00
+angle 15 7 30 61.00 109.60
+angle 16 7 30 58.00 110.60
+angle 16 7 41 54.00 104.00
+angle 1 8 8 56.10 109.50
+angle 1 8 9 54.60 111.00
+angle 3 8 7 47.60 110.60
+angle 3 8 8 47.60 110.60
+angle 3 8 9 39.00 109.50
+angle 7 8 7 48.20 109.50 110.20 111.00
+angle 7 8 8 48.20 109.50 110.20 111.00
+angle 7 8 9 42.00 110.70
+angle 7 8 10 59.70 107.50
+angle 7 8 12 53.20 108.00 109.50 110.10
+angle 7 8 17 38.90 110.60
+angle 7 8 22 48.20 109.50 110.20 111.00
+angle 7 8 26 38.80 112.70
+angle 7 8 30 47.60 110.60
+angle 7 8 14 53.20 112.73
+angle 8 8 8 48.20 109.50 110.20 111.00
+angle 8 8 9 42.00 110.70
+angle 8 8 12 53.20 108.00 109.50 110.10
+angle 8 8 30 47.60 110.60
+angle 8 8 35 56.10 109.50
+angle 9 8 9 40.00 107.80
+angle 9 8 10 59.00 110.00 108.90 108.70
+angle 9 8 12 53.20 110.80 110.80 108.00
+angle 9 8 17 39.60 109.50 109.30 110.40
+angle 9 8 22 61.20 109.80 109.30 110.70
+angle 9 8 26 39.60 109.50
+angle 9 8 30 39.00 109.50
+angle 9 8 35 59.00 109.30
+angle 9 8 14 35.00 109.98
+angle 7 10 11 54.00 106.80
+angle 8 10 11 54.00 106.80
+angle 8 12 8 60.40 95.90
+angle 8 12 12 71.90 101.80
+angle 8 12 13 46.80 96.00
+anglep 3 15 7 50.00 122.00
+anglep 3 15 16 50.00 122.00
+anglep 7 15 16 54.70 112.50
+angle 6 16 6 40.00 107.80
+angle 6 16 15 55.00 111.00
+angle 6 16 16 42.00 110.70
+angle 6 16 41 55.00 111.00
+angle 7 16 9 42.00 110.70
+angle 7 16 16 48.20 104.00
+angle 9 16 9 40.00 107.80
+angle 9 16 16 42.00 110.70
+angle 15 16 16 54.00 104.00
+angle 16 16 16 48.20 104.00
+angle 16 16 41 54.00 104.00
+anglep 8 17 17 33.80 122.30
+anglep 17 17 17 54.70 121.70
+anglep 17 17 18 35.30 120.00 120.50 0.00
+anglep 17 17 19 43.20 120.00
+anglep 17 17 21 60.00 123.57
+angle 17 19 20 25.90 109.00
+anglep 8 22 22 61.90 127.00
+anglep 22 22 22 63.30 120.00
+anglep 22 22 23 35.30 128.00
+anglep 22 22 24 47.50 109.00
+anglep 23 22 24 86.30 122.50
+anglep 22 24 22 86.30 109.00
+anglep 22 24 25 35.30 125.50
+anglep 25 24 26 35.30 125.50
+anglep 25 24 28 35.30 125.50
+anglep 26 24 28 86.30 110.80
+anglep 8 26 24 36.00 122.00
+anglep 8 26 26 36.00 131.00
+anglep 8 26 29 36.00 122.00
+anglep 24 26 26 47.50 104.70
+anglep 24 26 29 28.80 111.50
+anglep 24 26 27 38.10 122.50
+anglep 26 26 27 35.30 128.00
+anglep 26 26 29 47.50 110.50
+anglep 27 26 29 38.10 122.50
+anglep 24 28 24 28.80 110.30
+anglep 24 28 27 38.10 122.50
+anglep 24 28 29 28.80 112.20
+anglep 27 28 29 38.10 122.50
+angle 26 29 28 86.30 104.30
+anglep 2 30 31 80.00 122.40
+anglep 2 30 32 80.00 122.40
+anglep 2 30 33 111.50 110.30
+anglep 7 30 31 80.00 122.40
+anglep 7 30 32 80.00 122.40
+anglep 7 30 33 111.50 110.30
+anglep 8 30 31 80.00 122.40
+anglep 8 30 32 80.00 122.40
+angle 8 30 33 111.50 110.30
+anglep 31 30 31 57.60 134.00
+anglep 32 30 33 122.30 121.50
+angle 30 33 34 49.60 108.70
+angle 2 35 37 43.20 107.50
+angle 7 35 37 43.20 107.50
+angle 8 35 36 43.20 110.90
+angle 8 35 37 43.16 108.10 110.90
+angle 36 35 36 43.50 107.00
+angle 37 35 37 34.50 106.40 107.10
+anglep 1 39 1 28.80 120.00
+angle 1 40 6 55.00 111.00
+angle 3 40 6 39.00 109.50
+angle 6 40 6 40.00 107.80
+angle 2 41 42 43.20 108.50
+angle 7 41 16 54.70 112.50
+angle 7 41 42 43.20 108.50
+angle 16 41 42 43.20 110.90
+angle 42 41 42 43.20 105.40
+anglep 44 43 46 89.50 109.95
+anglep 44 43 49 82.10 123.90
+anglep 44 43 63 82.10 122.40
+anglep 44 43 69 82.10 122.40
+anglep 46 43 49 73.30 125.50
+anglep 46 43 63 73.30 127.30
+anglep 46 43 69 73.30 127.30
+anglep 53 43 54 88.10 121.00
+anglep 53 43 63 86.10 117.00
+anglep 53 43 69 86.10 117.00
+anglep 54 43 63 84.00 122.00
+anglep 54 43 69 84.00 122.00
+anglep 63 43 72 45.90 105.10
+anglep 69 43 72 45.90 105.10
+anglep 72 43 72 45.40 102.20
+anglep 43 44 44 84.00 107.00
+anglep 43 44 47 79.20 119.20
+anglep 44 44 45 87.20 112.10
+anglep 44 44 47 78.80 133.70
+anglep 44 44 49 76.90 121.00
+anglep 44 44 53 88.70 120.40
+anglep 45 44 49 87.70 126.90
+anglep 45 44 53 89.40 127.50
+angle 44 45 46 109.80 100.70
+anglep 43 46 45 83.73 110.60
+anglep 43 46 50 39.24 122.40
+anglep 45 46 50 35.30 127.00
+angle 44 47 48 95.91 115.00
+angle 44 47 49 89.47 111.50
+angle 48 47 49 125.64 114.80
+angle 49 47 53 66.62 115.00
+anglep 47 48 47 88.19 132.60
+anglep 47 48 50 39.32 113.65
+anglep 43 49 50 63.30 108.00
+anglep 44 49 47 69.11 118.50
+anglep 44 49 51 56.60 121.80
+anglep 47 49 51 68.40 118.20
+anglep 47 49 54 88.76 125.00
+anglep 47 49 58 55.82 125.80
+anglep 50 49 50 40.81 111.10
+anglep 51 49 54 80.82 117.50
+anglep 51 49 58 89.11 114.10
+anglep 49 51 52 50.23 118.00
+anglep 49 51 59 50.23 118.00
+anglep 52 51 52 27.64 121.00
+anglep 59 51 59 27.64 121.00
+anglep 43 53 47 88.10 116.55
+anglep 43 53 55 85.90 115.00
+anglep 43 53 58 81.10 119.10
+anglep 44 53 55 88.40 128.50
+anglep 44 53 58 88.70 115.50
+anglep 47 53 55 80.70 128.50
+anglep 54 53 55 49.60 127.00
+anglep 54 53 58 68.80 112.00
+anglep 55 53 58 80.70 120.00
+anglep 43 54 54 89.30 117.80
+anglep 43 54 57 35.70 115.70
+anglep 49 54 54 81.80 113.70
+anglep 49 54 56 38.80 123.10
+anglep 53 54 54 69.20 114.00
+anglep 53 54 56 39.50 121.30
+anglep 53 54 60 35.60 121.08
+anglep 54 54 56 31.90 124.70
+anglep 54 54 57 31.90 126.50
+anglep 54 54 60 30.00 126.21
+anglep 49 58 53 80.70 127.00
+anglep 49 58 59 30.60 117.00
+anglep 53 58 53 36.60 126.00
+anglep 53 58 59 47.80 117.00
+angle 54 60 61 68.10 108.85
+angle 61 60 61 34.50 109.00
+angle 61 60 62 51.50 110.00
+angle 61 60 63 38.00 109.00
+angle 61 60 69 38.00 109.50
+angle 62 60 63 75.00 113.00
+angle 62 60 69 75.00 113.00
+angle 60 62 70 80.30 110.80
+angle 60 62 72 55.30 104.00
+angle 63 62 63 88.70 107.50
+angle 63 62 70 80.30 110.80
+angle 63 62 72 55.30 102.15
+angle 69 62 69 88.70 108.00
+angle 69 62 70 80.30 110.80
+angle 69 62 72 55.30 102.15
+angle 43 63 62 35.50 110.00
+angle 43 63 63 40.90 102.00
+angle 43 63 65 50.60 108.00
+angle 43 63 68 35.50 110.00
+angle 60 63 62 65.00 110.00
+angle 60 63 63 50.00 109.35
+angle 60 63 64 38.20 111.00
+angle 60 63 68 65.00 110.00
+angle 62 63 63 88.00 108.50
+angle 62 63 64 54.10 111.80
+angle 62 63 65 55.30 109.30
+angle 63 63 63 60.00 109.35
+angle 63 63 64 38.20 109.00
+angle 63 63 65 36.00 112.60
+angle 63 63 66 88.00 108.50
+angle 63 63 68 88.00 108.50
+angle 64 63 64 35.20 108.00
+angle 64 63 66 54.10 111.00
+angle 64 63 68 54.10 111.80
+angle 65 63 65 32.80 111.10
+angle 65 63 68 55.30 109.30
+angle 63 66 67 55.30 101.15
+angle 63 68 63 88.70 107.50
+angle 69 68 69 88.70 108.00
+angle 43 69 62 35.50 118.00
+angle 43 69 65 52.60 106.66
+angle 43 69 68 35.50 109.00
+angle 43 69 69 40.90 111.00
+angle 60 69 62 65.00 110.00
+angle 60 69 63 65.00 110.00
+angle 60 69 64 38.20 111.00
+angle 60 69 68 65.00 110.00
+angle 60 69 69 50.00 109.35
+angle 62 69 64 54.10 111.80
+angle 62 69 65 55.30 109.30
+angle 62 69 69 88.00 110.00
+angle 64 69 64 25.20 108.00
+angle 64 69 68 54.10 111.80
+angle 64 69 69 38.20 109.00
+angle 65 69 65 35.50 110.60
+angle 65 69 68 55.30 109.30
+angle 65 69 69 36.00 112.60
+angle 68 69 69 88.00 110.00
+angle 69 69 69 60.00 109.35
+angle 62 70 62 65.58 97.00
+angle 62 70 71 75.86 110.00
+angle 71 70 71 89.88 121.20
+angle 74 73 74 48.70 108.50
+
+
+ ###############################
+ ## ##
+ ## Stretch-Bend Parameters ##
+ ## ##
+ ###############################
+
+
+strbnd 2 1 3 7.20 7.20
+strbnd 2 1 4 4.30 4.30
+strbnd 3 1 4 4.30 4.30
+strbnd 3 1 7 7.20 7.20
+strbnd 3 1 40 7.20 7.20
+strbnd 4 1 7 4.30 4.30
+strbnd 4 1 8 4.30 4.30
+strbnd 4 1 39 4.30 4.30
+strbnd 38 1 39 4.30 4.30
+strbnd 4 1 40 4.30 4.30
+strbnd 8 1 38 4.30 4.30
+strbnd 8 1 39 7.20 7.20
+strbnd 1 2 3 18.70 18.70
+strbnd 1 2 6 11.50 11.50
+strbnd 1 2 30 18.70 18.70
+strbnd 3 2 6 11.50 11.50
+strbnd 3 2 35 18.70 18.70
+strbnd 3 2 41 18.70 18.70
+strbnd 6 2 30 11.50 11.50
+strbnd 6 2 35 11.50 11.50
+strbnd 6 2 41 11.50 11.50
+strbnd 1 3 2 18.70 18.70
+strbnd 1 3 5 18.70 18.70
+strbnd 1 3 7 18.70 18.70
+strbnd 1 3 8 18.70 18.70
+strbnd 1 3 40 18.70 18.70
+strbnd 2 3 5 18.70 18.70
+strbnd 2 3 15 18.70 18.70
+strbnd 5 3 7 18.70 18.70
+strbnd 5 3 8 18.70 18.70
+strbnd 5 3 15 18.70 18.70
+strbnd 5 3 40 18.70 18.70
+strbnd 7 3 15 18.70 18.70
+strbnd 15 3 40 18.70 18.70
+strbnd 1 7 3 18.70 18.70
+strbnd 1 7 6 11.50 11.50
+strbnd 1 7 7 18.70 18.70
+strbnd 1 7 8 18.70 18.70
+strbnd 1 7 30 18.70 18.70
+strbnd 3 7 6 11.50 11.50
+strbnd 3 7 7 18.70 18.70
+strbnd 3 7 8 18.70 18.70
+strbnd 3 7 15 18.70 18.70
+strbnd 3 7 16 18.70 18.70
+strbnd 3 7 35 18.70 18.70
+strbnd 3 7 41 18.70 18.70
+strbnd 6 7 7 11.50 11.50
+strbnd 6 7 8 11.50 11.50
+strbnd 6 7 10 11.50 11.50
+strbnd 6 7 15 11.50 11.50
+strbnd 6 7 16 11.50 11.50
+strbnd 6 7 30 11.50 11.50
+strbnd 6 7 35 11.50 11.50
+strbnd 6 7 41 11.50 11.50
+strbnd 7 7 8 18.70 18.70
+strbnd 7 7 10 18.70 18.70
+strbnd 7 7 30 18.70 18.70
+strbnd 7 7 41 18.70 18.70
+strbnd 8 7 8 18.70 18.70
+strbnd 8 7 10 18.70 18.70
+strbnd 8 7 30 18.70 18.70
+strbnd 8 7 41 18.70 18.70
+strbnd 15 7 16 18.70 18.70
+strbnd 15 7 30 18.70 18.70
+strbnd 16 7 30 18.70 18.70
+strbnd 16 7 41 18.70 18.70
+strbnd 1 8 8 18.70 18.70
+strbnd 1 8 9 11.50 11.50
+strbnd 3 8 7 18.70 18.70
+strbnd 3 8 8 18.70 18.70
+strbnd 3 8 9 11.50 11.50
+strbnd 7 8 7 18.70 18.70
+strbnd 7 8 8 18.70 18.70
+strbnd 7 8 9 11.50 11.50
+strbnd 7 8 10 18.70 18.70
+strbnd 7 8 12 18.70 18.70
+strbnd 7 8 17 18.70 18.70
+strbnd 7 8 22 18.70 18.70
+strbnd 7 8 26 18.70 18.70
+strbnd 7 8 30 18.70 18.70
+strbnd 7 8 14 18.70 18.70
+strbnd 8 8 8 18.70 18.70
+strbnd 8 8 9 11.50 11.50
+strbnd 8 8 12 18.70 18.70
+strbnd 8 8 30 18.70 18.70
+strbnd 8 8 35 18.70 18.70
+strbnd 9 8 10 11.50 11.50
+strbnd 9 8 12 11.50 11.50
+strbnd 9 8 17 11.50 11.50
+strbnd 9 8 22 11.50 11.50
+strbnd 9 8 26 11.50 11.50
+strbnd 9 8 30 11.50 11.50
+strbnd 9 8 35 11.50 11.50
+strbnd 7 10 11 12.95 12.95
+strbnd 8 10 11 12.95 12.95
+strbnd 8 12 8 -5.75 -5.75
+strbnd 8 12 12 -5.75 -5.75
+strbnd 8 12 13 1.45 1.45
+strbnd 3 15 7 7.20 7.20
+strbnd 3 15 16 7.20 7.20
+strbnd 7 15 16 7.20 7.20
+strbnd 6 16 15 11.50 11.50
+strbnd 6 16 16 11.50 11.50
+strbnd 6 16 41 11.50 11.50
+strbnd 7 16 9 11.50 11.50
+strbnd 7 16 16 18.70 18.70
+strbnd 9 16 16 11.50 11.50
+strbnd 15 16 16 18.70 18.70
+strbnd 16 16 16 18.70 18.70
+strbnd 16 16 41 18.70 18.70
+strbnd 8 17 17 18.70 18.70
+strbnd 17 17 17 18.70 18.70
+strbnd 17 17 18 11.50 11.50
+strbnd 17 17 19 18.70 18.70
+strbnd 17 17 21 18.70 18.70
+strbnd 17 19 20 12.95 12.95
+strbnd 8 22 22 18.70 18.70
+strbnd 22 22 22 18.70 18.70
+strbnd 22 22 23 11.50 11.50
+strbnd 22 22 24 18.70 18.70
+strbnd 23 22 24 11.50 11.50
+strbnd 22 24 22 14.40 14.40
+strbnd 22 24 25 4.30 4.30
+strbnd 25 24 26 4.30 4.30
+strbnd 25 24 28 4.30 4.30
+strbnd 26 24 28 14.40 14.40
+strbnd 8 26 24 18.70 18.70
+strbnd 8 26 26 18.70 18.70
+strbnd 8 26 29 18.70 18.70
+strbnd 24 26 26 18.70 18.70
+strbnd 24 26 29 18.70 18.70
+strbnd 24 26 27 11.50 11.50
+strbnd 26 26 27 11.50 11.50
+strbnd 26 26 29 18.70 18.70
+strbnd 27 26 29 11.50 11.50
+strbnd 24 28 24 18.70 18.70
+strbnd 24 28 27 11.50 11.50
+strbnd 24 28 29 18.70 18.70
+strbnd 27 28 29 11.50 11.50
+strbnd 26 29 28 14.40 14.40
+strbnd 2 30 31 18.70 18.70
+strbnd 2 30 32 18.70 18.70
+strbnd 2 30 33 18.70 18.70
+strbnd 7 30 31 18.70 18.70
+strbnd 7 30 32 18.70 18.70
+strbnd 7 30 33 18.70 18.70
+strbnd 8 30 31 18.70 18.70
+strbnd 8 30 32 18.70 18.70
+strbnd 8 30 33 18.70 18.70
+strbnd 31 30 31 18.70 18.70
+strbnd 32 30 33 18.70 18.70
+strbnd 2 35 37 4.30 4.30
+strbnd 7 35 37 4.30 4.30
+strbnd 8 35 36 4.30 4.30
+strbnd 8 35 37 4.30 4.30
+strbnd 1 39 1 18.70 18.70
+strbnd 1 40 6 11.50 11.50
+strbnd 3 40 6 11.50 11.50
+strbnd 2 41 42 4.30 4.30
+strbnd 7 41 16 7.20 7.20
+strbnd 7 41 42 4.30 4.30
+strbnd 16 41 42 4.30 4.30
+strbnd 44 43 46 14.40 14.40
+strbnd 44 43 49 14.40 14.40
+strbnd 44 43 63 14.40 14.40
+strbnd 44 43 69 14.40 14.40
+strbnd 46 43 49 14.40 14.40
+strbnd 46 43 63 14.40 14.40
+strbnd 46 43 69 14.40 14.40
+strbnd 53 43 54 14.40 14.40
+strbnd 53 43 63 14.40 14.40
+strbnd 53 43 69 14.40 14.40
+strbnd 54 43 63 14.40 14.40
+strbnd 54 43 69 14.40 14.40
+strbnd 63 43 72 4.30 4.30
+strbnd 69 43 72 4.30 4.30
+strbnd 43 44 44 18.70 18.70
+strbnd 43 44 47 18.70 18.70
+strbnd 44 44 45 18.70 18.70
+strbnd 44 44 47 18.70 18.70
+strbnd 44 44 49 18.70 18.70
+strbnd 44 44 53 18.70 18.70
+strbnd 45 44 49 18.70 18.70
+strbnd 45 44 53 18.70 18.70
+strbnd 44 45 46 14.40 14.40
+strbnd 43 46 45 18.70 18.70
+strbnd 43 46 50 11.50 11.50
+strbnd 45 46 50 11.50 11.50
+strbnd 44 47 48 14.40 14.40
+strbnd 44 47 49 14.40 14.40
+strbnd 48 47 49 14.40 14.40
+strbnd 49 47 53 14.40 14.40
+strbnd 47 48 47 18.70 18.70
+strbnd 47 48 50 11.50 11.50
+strbnd 43 49 50 11.50 11.50
+strbnd 44 49 47 18.70 18.70
+strbnd 44 49 51 18.70 18.70
+strbnd 47 49 51 18.70 18.70
+strbnd 47 49 54 18.70 18.70
+strbnd 47 49 58 18.70 18.70
+strbnd 51 49 54 18.70 18.70
+strbnd 51 49 58 18.70 18.70
+strbnd 49 51 52 4.30 4.30
+strbnd 49 51 59 4.30 4.30
+strbnd 43 53 47 18.70 18.70
+strbnd 43 53 55 18.70 18.70
+strbnd 43 53 58 18.70 18.70
+strbnd 44 53 55 18.70 18.70
+strbnd 44 53 58 18.70 18.70
+strbnd 47 53 55 18.70 18.70
+strbnd 54 53 55 18.70 18.70
+strbnd 54 53 58 18.70 18.70
+strbnd 55 53 58 18.70 18.70
+strbnd 43 54 54 18.70 18.70
+strbnd 43 54 57 11.50 11.50
+strbnd 49 54 54 18.70 18.70
+strbnd 49 54 56 11.50 11.50
+strbnd 53 54 54 18.70 18.70
+strbnd 53 54 56 11.50 11.50
+strbnd 53 54 60 18.70 18.70
+strbnd 54 54 56 11.50 11.50
+strbnd 54 54 57 11.50 11.50
+strbnd 54 54 60 18.70 18.70
+strbnd 49 58 53 7.20 7.20
+strbnd 49 58 59 4.30 4.30
+strbnd 53 58 53 7.20 7.20
+strbnd 53 58 59 4.30 4.30
+strbnd 54 60 61 11.50 11.50
+strbnd 61 60 62 11.50 11.50
+strbnd 61 60 63 11.50 11.50
+strbnd 61 60 69 11.50 11.50
+strbnd 62 60 63 18.70 18.70
+strbnd 62 60 69 18.70 18.70
+strbnd 60 62 70 14.40 14.40
+strbnd 60 62 72 12.95 12.95
+strbnd 63 62 63 14.40 14.40
+strbnd 63 62 70 14.40 14.40
+strbnd 63 62 72 12.95 12.95
+strbnd 69 62 69 14.40 14.40
+strbnd 69 62 70 14.40 14.40
+strbnd 69 62 72 12.95 12.95
+strbnd 43 63 62 18.70 18.70
+strbnd 43 63 63 18.70 18.70
+strbnd 43 63 65 11.50 11.50
+strbnd 43 63 68 18.70 18.70
+strbnd 60 63 62 18.70 18.70
+strbnd 60 63 63 18.70 18.70
+strbnd 60 63 64 11.50 11.50
+strbnd 60 63 68 18.70 18.70
+strbnd 62 63 63 18.70 18.70
+strbnd 62 63 64 11.50 11.50
+strbnd 62 63 65 11.50 11.50
+strbnd 63 63 63 18.70 18.70
+strbnd 63 63 64 11.50 11.50
+strbnd 63 63 65 11.50 11.50
+strbnd 63 63 66 18.70 18.70
+strbnd 63 63 68 18.70 18.70
+strbnd 64 63 66 11.50 11.50
+strbnd 64 63 68 11.50 11.50
+strbnd 65 63 68 11.50 11.50
+strbnd 43 69 62 18.70 18.70
+strbnd 43 69 65 11.50 11.50
+strbnd 43 69 68 18.70 18.70
+strbnd 43 69 69 18.70 18.70
+strbnd 60 69 62 18.70 18.70
+strbnd 60 69 63 18.70 18.70
+strbnd 60 69 64 11.50 11.50
+strbnd 60 69 68 18.70 18.70
+strbnd 60 69 69 18.70 18.70
+strbnd 62 69 64 11.50 11.50
+strbnd 62 69 65 11.50 11.50
+strbnd 62 69 69 18.70 18.70
+strbnd 64 69 68 11.50 11.50
+strbnd 64 69 69 11.50 11.50
+strbnd 65 69 68 11.50 11.50
+strbnd 65 69 69 11.50 11.50
+strbnd 68 69 69 18.70 18.70
+strbnd 69 69 69 18.70 18.70
+strbnd 62 70 62 14.40 14.40
+strbnd 62 70 71 14.40 14.40
+strbnd 71 70 71 14.40 14.40
+
+
+ ###############################
+ ## ##
+ ## Urey-Bradley Parameters ##
+ ## ##
+ ###############################
+
+
+ureybrad 74 73 74 -7.60 1.5537
+
+
+ ####################################
+ ## ##
+ ## Out-of-Plane Bend Parameters ##
+ ## ##
+ ####################################
+
+
+opbend 2 1 0 0 41.70
+opbend 3 1 0 0 70.50
+opbend 4 1 0 0 12.90
+opbend 7 1 0 0 41.70
+opbend 8 1 0 0 0.70
+opbend 38 1 0 0 12.90
+opbend 39 1 0 0 3.60
+opbend 40 1 0 0 41.70
+opbend 1 3 0 0 107.90
+opbend 2 3 0 0 49.60
+opbend 5 3 0 0 54.00
+opbend 7 3 0 0 49.60
+opbend 8 3 0 0 20.90
+opbend 15 3 0 0 49.60
+opbend 40 3 0 0 49.60
+opbend 3 15 0 0 14.40
+opbend 7 15 0 0 14.40
+opbend 16 15 0 0 14.40
+opbend 40 15 0 0 14.40
+opbend 8 17 0 0 14.40
+opbend 17 17 0 0 14.40
+opbend 18 17 0 0 15.10
+opbend 19 17 0 0 14.40
+opbend 21 17 0 0 14.40
+opbend 8 22 0 0 14.40
+opbend 22 22 0 0 14.40
+opbend 23 22 0 0 15.10
+opbend 24 22 0 0 14.40
+opbend 22 24 0 0 34.50
+opbend 25 24 0 0 12.90
+opbend 26 24 0 0 15.10
+opbend 28 24 0 0 15.10
+opbend 8 26 0 0 14.40
+opbend 24 26 0 0 14.40
+opbend 26 26 0 0 14.40
+opbend 27 26 0 0 14.40
+opbend 29 26 0 0 14.40
+opbend 24 28 0 0 14.40
+opbend 27 28 0 0 14.40
+opbend 29 28 0 0 14.40
+opbend 2 30 0 0 121.60
+opbend 7 30 0 0 121.60
+opbend 8 30 0 0 121.60
+opbend 31 30 0 0 118.70
+opbend 32 30 0 0 118.70
+opbend 33 30 0 0 122.30
+opbend 1 39 0 0 1.40
+opbend 44 43 0 0 15.10
+opbend 46 43 0 0 15.10
+opbend 49 43 0 0 133.10
+opbend 53 43 0 0 14.40
+opbend 54 43 0 0 14.40
+opbend 63 43 0 0 133.10
+opbend 69 43 0 0 133.10
+opbend 72 43 0 0 0.00
+opbend 43 44 0 0 14.40
+opbend 44 44 0 0 14.40
+opbend 45 44 0 0 14.40
+opbend 47 44 0 0 14.40
+opbend 49 44 0 0 14.40
+opbend 53 44 0 0 14.40
+opbend 43 46 0 0 14.40
+opbend 45 46 0 0 14.40
+opbend 50 46 0 0 57.60
+opbend 47 48 0 0 14.40
+opbend 50 48 0 0 18.00
+opbend 44 49 0 0 14.40
+opbend 47 49 0 0 14.40
+opbend 51 49 0 0 46.80
+opbend 54 49 0 0 21.60
+opbend 58 49 0 0 14.40
+opbend 49 51 0 0 14.40
+opbend 52 51 0 0 14.40
+opbend 59 51 0 0 14.40
+opbend 43 53 0 0 14.40
+opbend 44 53 0 0 121.60
+opbend 47 53 0 0 118.70
+opbend 54 53 0 0 20.90
+opbend 55 53 0 0 86.30
+opbend 58 53 0 0 86.30
+opbend 43 54 0 0 14.40
+opbend 49 54 0 0 14.40
+opbend 53 54 0 0 14.40
+opbend 54 54 0 0 14.40
+opbend 56 54 0 0 14.40
+opbend 57 54 0 0 14.40
+opbend 60 54 0 0 14.40
+opbend 49 58 0 0 15.10
+opbend 53 58 0 0 15.10
+opbend 59 58 0 0 12.90
+
+
+ ############################
+ ## ##
+ ## Torsional Parameters ##
+ ## ##
+ ############################
+
+
+torsion 3 1 2 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 3 1 2 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
+torsion 3 1 2 30 -0.856 0.0 1 0.048 180.0 2 -1.842 0.0 3
+torsion 4 1 2 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 4 1 2 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 4 1 2 30 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3
+torsion 2 1 3 2 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 2 1 3 5 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
+torsion 2 1 3 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 2 1 3 40 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 4 1 3 2 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3
+torsion 4 1 3 5 0.000 0.0 1 1.000 180.0 2 -0.550 0.0 3
+torsion 4 1 3 7 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3
+torsion 4 1 3 8 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3
+torsion 4 1 3 40 0.000 0.0 1 1.000 180.0 2 0.800 0.0 3
+torsion 7 1 3 2 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 7 1 3 5 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
+torsion 7 1 3 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 7 1 3 40 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 40 1 3 2 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 40 1 3 5 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
+torsion 40 1 3 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 3 1 7 3 0.794 0.0 1 -0.639 180.0 2 0.720 0.0 3
+torsion 3 1 7 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
+torsion 3 1 7 7 1.999 0.0 1 0.021 180.0 2 0.000 0.0 3
+torsion 3 1 7 8 1.999 0.0 1 0.021 180.0 2 0.000 0.0 3
+torsion 3 1 7 30 -0.856 0.0 1 0.048 180.0 2 -1.842 0.0 3
+torsion 4 1 7 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 4 1 7 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 4 1 7 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 4 1 7 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 4 1 7 30 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3
+torsion 4 1 8 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 4 1 8 9 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 38 1 8 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 38 1 8 9 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 39 1 8 8 0.982 0.0 1 0.994 180.0 2 0.170 0.0 3
+torsion 39 1 8 9 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
+torsion 3 1 40 6 0.000 0.0 1 0.000 180.0 2 -0.126 0.0 3
+torsion 4 1 40 6 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 4 1 39 1 0.000 0.0 1 4.000 180.0 2 0.000 0.0 3
+torsion 8 1 39 1 0.000 0.0 1 4.500 180.0 2 0.000 0.0 3
+torsion 38 1 39 1 0.000 0.0 1 4.000 180.0 2 0.000 0.0 3
+torsion 1 2 3 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 1 2 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 1 2 3 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 6 2 3 1 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
+torsion 6 2 3 5 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3
+torsion 6 2 3 15 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
+torsion 41 2 3 1 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3
+torsion 41 2 3 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 41 2 3 15 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3
+torsion 1 2 30 31 -0.059 0.0 1 1.900 180.0 2 -0.045 0.0 3
+torsion 1 2 30 32 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 1 2 30 33 -0.059 0.0 1 1.900 180.0 2 -0.045 0.0 3
+torsion 6 2 30 31 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3
+torsion 6 2 30 32 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3
+torsion 6 2 30 33 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3
+torsion 3 2 41 42 1.239 0.0 1 -0.405 180.0 2 0.035 0.0 3
+torsion 6 2 41 42 0.000 0.0 1 -0.081 180.0 2 0.370 0.0 3
+torsion 1 3 7 1 -1.688 0.0 1 4.249 180.0 2 0.000 0.0 3
+torsion 1 3 7 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
+torsion 1 3 7 7 0.447 0.0 1 1.707 180.0 2 -1.342 0.0 3
+torsion 1 3 7 8 0.447 0.0 1 1.707 180.0 2 -1.342 0.0 3
+torsion 1 3 7 15 -2.118 0.0 1 1.173 180.0 2 0.000 0.0 3
+torsion 1 3 7 16 2.225 0.0 1 -1.252 180.0 2 -1.067 0.0 3
+torsion 1 3 7 35 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3
+torsion 1 3 7 41 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3
+torsion 5 3 7 1 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 5 3 7 6 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3
+torsion 5 3 7 7 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 5 3 7 8 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 5 3 7 15 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 5 3 7 16 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 5 3 7 35 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 5 3 7 41 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 15 3 7 1 -1.804 0.0 1 3.612 180.0 2 -0.196 0.0 3
+torsion 15 3 7 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
+torsion 15 3 7 7 0.355 0.0 1 1.478 180.0 2 -0.896 0.0 3
+torsion 15 3 7 8 0.355 0.0 1 1.478 180.0 2 -0.896 0.0 3
+torsion 15 3 7 15 -2.118 0.0 1 1.173 180.0 2 0.000 0.0 3
+torsion 15 3 7 16 2.225 0.0 1 -1.252 180.0 2 -1.067 0.0 3
+torsion 15 3 7 41 -0.397 0.0 1 2.196 180.0 2 -0.371 0.0 3
+torsion 1 3 8 7 0.281 0.0 1 0.664 180.0 2 -0.847 0.0 3
+torsion 1 3 8 8 -0.475 0.0 1 0.775 180.0 2 0.042 0.0 3
+torsion 1 3 8 9 0.000 0.0 1 0.000 180.0 2 0.230 0.0 3
+torsion 5 3 8 7 1.091 0.0 1 0.448 180.0 2 0.596 0.0 3
+torsion 5 3 8 8 0.454 0.0 1 0.080 180.0 2 -0.310 0.0 3
+torsion 5 3 8 9 -0.154 0.0 1 0.044 180.0 2 -0.086 0.0 3
+torsion 2 3 15 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 2 3 15 16 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 5 3 15 7 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
+torsion 5 3 15 16 1.000 0.0 1 2.250 180.0 2 -2.250 0.0 3
+torsion 7 3 15 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 7 3 15 16 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 40 3 15 7 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 40 3 15 16 -1.000 0.0 1 2.000 180.0 2 2.000 0.0 3
+torsion 1 3 40 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
+torsion 5 3 40 6 0.000 0.0 1 0.000 180.0 2 0.235 0.0 3
+torsion 15 3 40 6 0.000 0.0 1 0.000 180.0 2 -0.010 0.0 3
+torsion 1 7 7 6 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
+torsion 1 7 7 8 0.774 0.0 1 -1.686 180.0 2 0.000 0.0 3
+torsion 1 7 7 10 -1.094 0.0 1 0.621 180.0 2 0.018 0.0 3
+torsion 3 7 7 6 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
+torsion 3 7 7 8 1.343 0.0 1 0.135 180.0 2 0.000 0.0 3
+torsion 3 7 7 10 -0.538 0.0 1 0.703 180.0 2 -0.166 0.0 3
+torsion 6 7 7 6 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
+torsion 6 7 7 8 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
+torsion 6 7 7 10 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
+torsion 6 7 7 30 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
+torsion 6 7 7 35 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
+torsion 6 7 7 41 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
+torsion 8 7 7 30 1.343 0.0 1 0.135 180.0 2 0.000 0.0 3
+torsion 8 7 7 35 -0.282 0.0 1 -0.258 180.0 2 0.000 0.0 3
+torsion 8 7 7 41 -0.282 0.0 1 -0.258 180.0 2 0.000 0.0 3
+torsion 10 7 7 17 -0.538 0.0 1 0.703 180.0 2 -0.166 0.0 3
+torsion 10 7 7 30 -0.538 0.0 1 0.703 180.0 2 -0.166 0.0 3
+torsion 10 7 7 35 -1.094 0.0 1 0.621 180.0 2 0.018 0.0 3
+torsion 10 7 7 41 -1.094 0.0 1 0.621 180.0 2 0.018 0.0 3
+torsion 1 7 8 3 -0.508 0.0 1 -0.213 180.0 2 -0.337 0.0 3
+torsion 1 7 8 7 -0.899 0.0 1 1.078 180.0 2 -0.341 0.0 3
+torsion 1 7 8 8 0.370 0.0 1 0.594 180.0 2 -0.226 0.0 3
+torsion 1 7 8 9 0.000 0.0 1 0.000 180.0 2 0.500 0.0 3
+torsion 1 7 8 10 0.192 0.0 1 -0.115 180.0 2 -0.309 0.0 3
+torsion 1 7 8 12 -0.870 0.0 1 0.910 180.0 2 -0.718 0.0 3
+torsion 1 7 8 17 -2.284 0.0 1 1.340 180.0 2 0.000 0.0 3
+torsion 1 7 8 22 -3.042 0.0 1 1.086 180.0 2 0.000 0.0 3
+torsion 1 7 8 26 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 1 7 8 30 0.165 0.0 1 1.400 180.0 2 0.000 0.0 3
+torsion 1 7 8 14 3.405 0.0 1 2.860 180.0 2 -0.401 0.0 3
+torsion 3 7 8 3 -3.063 0.0 1 -0.952 180.0 2 0.398 0.0 3
+torsion 3 7 8 7 1.148 0.0 1 -0.289 180.0 2 -0.557 0.0 3
+torsion 3 7 8 8 2.523 0.0 1 0.931 180.0 2 -0.410 0.0 3
+torsion 3 7 8 9 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
+torsion 3 7 8 10 -1.664 0.0 1 -0.531 180.0 2 0.000 0.0 3
+torsion 3 7 8 12 -2.400 0.0 1 0.550 180.0 2 0.000 0.0 3
+torsion 3 7 8 17 -3.229 0.0 1 0.588 180.0 2 0.000 0.0 3
+torsion 3 7 8 22 -1.155 0.0 1 1.249 180.0 2 0.000 0.0 3
+torsion 3 7 8 26 0.139 0.0 1 -0.814 180.0 2 0.000 0.0 3
+torsion 3 7 8 30 -1.178 0.0 1 1.055 180.0 2 0.000 0.0 3
+torsion 3 7 8 14 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 6 7 8 3 0.000 0.0 1 0.000 180.0 2 0.180 0.0 3
+torsion 6 7 8 7 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
+torsion 6 7 8 8 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
+torsion 6 7 8 9 0.000 0.0 1 0.000 180.0 2 0.299 0.0 3
+torsion 6 7 8 10 0.000 0.0 1 0.000 180.0 2 0.341 0.0 3
+torsion 6 7 8 12 0.000 0.0 1 0.000 180.0 2 0.475 0.0 3
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+torsion 44 43 69 69 0.000 0.0 1 2.000 180.0 2 0.800 0.0 3
+torsion 46 43 69 62 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 46 43 69 65 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 46 43 69 68 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 46 43 69 69 0.000 0.0 1 -5.100 180.0 2 0.800 0.0 3
+torsion 53 43 69 62 0.000 0.0 1 -1.600 180.0 2 0.000 0.0 3
+torsion 53 43 69 65 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 53 43 69 69 0.000 0.0 1 -1.500 180.0 2 0.000 0.0 3
+torsion 54 43 69 62 0.000 0.0 1 -5.600 180.0 2 -0.650 0.0 3
+torsion 54 43 69 65 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3
+torsion 54 43 69 69 0.000 0.0 1 -2.000 180.0 2 0.000 0.0 3
+torsion 72 43 69 62 0.000 0.0 1 0.000 180.0 2 0.587 0.0 3
+torsion 72 43 69 65 0.000 0.0 1 4.500 180.0 2 0.480 0.0 3
+torsion 72 43 69 69 0.000 0.0 1 2.500 180.0 2 0.585 0.0 3
+torsion 43 44 44 45 0.000 0.0 1 7.121 180.0 2 0.000 0.0 3
+torsion 43 44 44 49 0.000 0.0 1 8.267 180.0 2 0.000 0.0 3
+torsion 43 44 44 53 0.000 0.0 1 8.538 180.0 2 0.000 0.0 3
+torsion 45 44 44 47 0.000 0.0 1 5.794 180.0 2 0.000 0.0 3
+torsion 47 44 44 49 0.000 0.0 1 9.772 180.0 2 0.000 0.0 3
+torsion 47 44 44 53 0.000 0.0 1 4.676 180.0 2 0.000 0.0 3
+torsion 44 44 45 46 0.000 0.0 1 9.600 180.0 2 0.000 0.0 3
+torsion 49 44 45 46 0.000 0.0 1 8.083 180.0 2 0.000 0.0 3
+torsion 53 44 45 46 0.000 0.0 1 6.522 180.0 2 0.000 0.0 3
+torsion 43 44 47 48 0.000 0.0 1 8.058 180.0 2 0.000 0.0 3
+torsion 43 44 47 49 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3
+torsion 44 44 47 48 0.000 0.0 1 8.174 180.0 2 0.000 0.0 3
+torsion 44 44 47 49 0.000 0.0 1 3.500 180.0 2 0.000 0.0 3
+torsion 44 44 49 47 0.000 0.0 1 8.034 180.0 2 0.000 0.0 3
+torsion 44 44 49 51 0.000 0.0 1 8.960 180.0 2 0.000 0.0 3
+torsion 45 44 49 47 0.000 0.0 1 8.118 180.0 2 0.000 0.0 3
+torsion 45 44 49 51 0.000 0.0 1 6.606 180.0 2 0.000 0.0 3
+torsion 44 44 53 55 0.000 0.0 1 9.293 180.0 2 0.000 0.0 3
+torsion 44 44 53 58 0.000 0.0 1 1.587 180.0 2 0.000 0.0 3
+torsion 45 44 53 55 0.000 0.0 1 1.522 180.0 2 0.000 0.0 3
+torsion 45 44 53 58 0.000 0.0 1 8.876 180.0 2 0.000 0.0 3
+torsion 44 45 46 43 0.000 0.0 1 9.800 180.0 2 0.000 0.0 3
+torsion 44 45 46 50 0.000 0.0 1 7.386 180.0 2 0.000 0.0 3
+torsion 44 47 48 47 0.000 0.0 1 8.468 180.0 2 0.000 0.0 3
+torsion 44 47 48 50 0.000 0.0 1 8.900 180.0 2 0.000 0.0 3
+torsion 49 47 48 47 0.000 0.0 1 9.883 180.0 2 0.000 0.0 3
+torsion 49 47 48 50 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3
+torsion 44 47 49 51 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 44 47 49 58 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 48 47 49 44 0.000 0.0 1 9.804 180.0 2 0.000 0.0 3
+torsion 48 47 49 51 0.000 0.0 1 1.928 180.0 2 0.000 0.0 3
+torsion 53 47 49 51 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 53 47 49 54 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 49 47 53 43 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 49 47 53 55 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 44 49 51 52 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 44 49 51 59 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 47 49 51 52 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 47 49 51 59 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 54 49 51 52 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 54 49 51 59 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 58 49 51 52 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3
+torsion 58 49 51 59 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3
+torsion 47 49 54 54 0.000 0.0 1 9.974 180.0 2 0.000 0.0 3
+torsion 47 49 54 56 0.000 0.0 1 9.548 180.0 2 0.000 0.0 3
+torsion 51 49 54 54 0.000 0.0 1 5.322 180.0 2 0.000 0.0 3
+torsion 51 49 54 56 0.000 0.0 1 4.112 180.0 2 0.000 0.0 3
+torsion 47 49 58 53 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 47 49 58 59 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 51 49 58 53 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 51 49 58 59 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 55 53 54 54 0.000 0.0 1 2.654 180.0 2 0.000 0.0 3
+torsion 55 53 54 56 0.000 0.0 1 3.756 180.0 2 0.000 0.0 3
+torsion 55 53 54 60 0.000 0.0 1 4.085 180.0 2 0.000 0.0 3
+torsion 58 53 54 54 0.000 0.0 1 5.537 180.0 2 0.000 0.0 3
+torsion 58 53 54 56 0.000 0.0 1 6.277 180.0 2 0.000 0.0 3
+torsion 58 53 54 60 0.000 0.0 1 2.346 180.0 2 0.000 0.0 3
+torsion 43 53 58 53 0.000 0.0 1 2.500 180.0 2 0.000 0.0 3
+torsion 43 53 58 59 0.000 0.0 1 3.300 180.0 2 0.000 0.0 3
+torsion 44 53 58 49 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 44 53 58 59 0.000 0.0 1 2.000 180.0 2 0.000 0.0 3
+torsion 54 53 58 53 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3
+torsion 54 53 58 59 0.000 0.0 1 2.500 180.0 2 0.000 0.0 3
+torsion 55 53 58 49 0.000 0.0 1 8.000 180.0 2 0.000 0.0 3
+torsion 55 53 58 53 0.000 0.0 1 3.100 180.0 2 0.000 0.0 3
+torsion 55 53 58 59 0.000 0.0 1 1.155 180.0 2 0.000 0.0 3
+torsion 43 54 54 49 0.000 0.0 1 7.934 180.0 2 0.000 0.0 3
+torsion 43 54 54 53 0.000 0.0 1 -9.000 180.0 2 0.000 0.0 3
+torsion 43 54 54 56 0.000 0.0 1 1.094 180.0 2 0.000 0.0 3
+torsion 43 54 54 60 0.000 0.0 1 5.133 180.0 2 0.000 0.0 3
+torsion 49 54 54 57 0.000 0.0 1 7.193 180.0 2 0.000 0.0 3
+torsion 53 54 54 57 0.000 0.0 1 6.193 180.0 2 0.000 0.0 3
+torsion 56 54 54 57 0.000 0.0 1 4.226 180.0 2 0.000 0.0 3
+torsion 57 54 54 60 0.000 0.0 1 6.519 180.0 2 0.000 0.0 3
+torsion 53 54 60 61 0.000 0.0 1 0.000 180.0 2 0.319 0.0 3
+torsion 54 54 60 61 0.000 0.0 1 0.000 180.0 2 -0.091 0.0 3
+torsion 61 60 62 70 0.000 0.0 1 0.000 180.0 2 -0.070 0.0 3
+torsion 61 60 62 72 0.000 0.0 1 0.000 180.0 2 0.169 0.0 3
+torsion 63 60 62 70 0.000 0.0 1 -2.500 180.0 2 -0.603 0.0 3
+torsion 63 60 62 72 0.000 0.0 1 -0.580 180.0 2 0.980 0.0 3
+torsion 69 60 62 70 0.000 0.0 1 -2.500 180.0 2 -0.603 0.0 3
+torsion 69 60 62 72 0.000 0.0 1 -0.580 180.0 2 0.980 0.0 3
+torsion 61 60 63 62 0.000 0.0 1 0.000 180.0 2 0.380 0.0 3
+torsion 61 60 63 63 0.000 0.0 1 0.000 180.0 2 0.380 0.0 3
+torsion 61 60 63 64 0.000 0.0 1 0.000 180.0 2 0.380 0.0 3
+torsion 61 60 63 68 0.000 0.0 1 0.000 180.0 2 0.380 0.0 3
+torsion 62 60 63 62 0.000 0.0 1 -3.500 180.0 2 0.380 0.0 3
+torsion 62 60 63 63 0.000 0.0 1 3.500 180.0 2 -0.370 0.0 3
+torsion 62 60 63 64 0.000 0.0 1 0.000 180.0 2 0.382 0.0 3
+torsion 62 60 63 68 0.000 0.0 1 -3.500 180.0 2 0.380 0.0 3
+torsion 61 60 69 62 0.000 0.0 1 0.000 180.0 2 0.480 0.0 3
+torsion 61 60 69 64 0.000 0.0 1 0.000 180.0 2 0.480 0.0 3
+torsion 61 60 69 68 0.000 0.0 1 0.000 180.0 2 0.480 0.0 3
+torsion 61 60 69 69 0.000 0.0 1 0.000 180.0 2 0.480 0.0 3
+torsion 62 60 69 62 0.000 0.0 1 -1.500 180.0 2 0.280 0.0 3
+torsion 62 60 69 64 0.000 0.0 1 0.000 180.0 2 0.280 0.0 3
+torsion 62 60 69 68 0.000 0.0 1 -1.500 180.0 2 0.280 0.0 3
+torsion 62 60 69 69 0.000 0.0 1 3.000 180.0 2 -0.370 0.0 3
+torsion 63 62 63 43 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 63 62 63 60 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 63 62 63 63 0.000 0.0 1 0.000 180.0 2 0.786 0.0 3
+torsion 63 62 63 64 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 63 62 63 65 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 70 62 63 63 0.000 0.0 1 0.000 180.0 2 0.886 0.0 3
+torsion 70 62 63 64 0.000 0.0 1 0.000 180.0 2 -0.070 0.0 3
+torsion 72 62 63 63 -1.500 0.0 1 2.000 180.0 2 0.186 0.0 3
+torsion 72 62 63 64 0.000 0.0 1 0.000 180.0 2 0.686 0.0 3
+torsion 69 62 69 43 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 69 62 69 60 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 69 62 69 64 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 69 62 69 65 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 69 62 69 69 2.000 0.0 1 -1.500 180.0 2 0.886 0.0 3
+torsion 70 62 69 64 0.000 0.0 1 0.000 180.0 2 -0.070 0.0 3
+torsion 70 62 69 69 0.000 0.0 1 0.000 180.0 2 0.886 0.0 3
+torsion 72 62 69 64 0.000 0.0 1 0.000 180.0 2 0.686 0.0 3
+torsion 72 62 69 69 -1.500 0.0 1 2.000 180.0 2 0.186 0.0 3
+torsion 60 62 70 62 -2.000 0.0 1 -1.680 180.0 2 -0.800 0.0 3
+torsion 60 62 70 71 0.000 0.0 1 0.000 180.0 2 0.990 0.0 3
+torsion 63 62 70 62 -2.000 0.0 1 -1.680 180.0 2 -0.800 0.0 3
+torsion 63 62 70 71 0.000 0.0 1 0.000 180.0 2 0.990 0.0 3
+torsion 69 62 70 62 -2.000 0.0 1 -1.680 180.0 2 -0.800 0.0 3
+torsion 69 62 70 71 0.000 0.0 1 0.000 180.0 2 0.990 0.0 3
+torsion 43 63 63 63 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 43 63 63 64 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 43 63 63 66 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 60 63 63 62 0.000 0.0 1 0.500 180.0 2 0.486 0.0 3
+torsion 60 63 63 63 0.000 0.0 1 0.000 180.0 2 -0.286 0.0 3
+torsion 60 63 63 64 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 62 63 63 62 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 62 63 63 63 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 62 63 63 64 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 62 63 63 66 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 62 63 63 68 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 63 63 63 63 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 63 63 63 64 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 63 63 63 65 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 63 63 63 66 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 63 63 63 68 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 64 63 63 64 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 64 63 63 65 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 64 63 63 66 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 64 63 63 68 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 65 63 63 66 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 66 63 63 68 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 63 63 66 67 -3.500 0.0 1 1.000 180.0 2 0.186 0.0 3
+torsion 64 63 66 67 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 43 63 68 63 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 60 63 68 63 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 63 63 68 63 0.000 0.0 1 0.000 180.0 2 0.886 0.0 3
+torsion 64 63 68 63 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 65 63 68 63 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 69 68 69 43 0.000 0.0 1 0.000 180.0 2 0.086 0.0 3
+torsion 69 68 69 60 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 69 68 69 64 0.000 0.0 1 0.000 180.0 2 0.286 0.0 3
+torsion 69 68 69 65 0.000 0.0 1 0.000 180.0 2 0.386 0.0 3
+torsion 69 68 69 69 3.000 0.0 1 -3.000 180.0 2 -0.886 0.0 3
+torsion 43 69 69 64 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 43 69 69 69 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 60 69 69 62 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 60 69 69 64 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 60 69 69 69 0.000 0.0 1 0.000 180.0 2 0.886 0.0 3
+torsion 62 69 69 62 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 62 69 69 64 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 62 69 69 68 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 62 69 69 69 0.000 0.0 1 0.000 180.0 2 0.886 0.0 3
+torsion 64 69 69 64 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 64 69 69 65 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 64 69 69 68 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 64 69 69 69 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 65 69 69 69 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 68 69 69 69 0.000 0.0 1 0.000 180.0 2 0.186 0.0 3
+torsion 69 69 69 69 0.000 0.0 1 0.000 180.0 2 0.886 0.0 3
+
+
+ #############################
+ ## ##
+ ## Pi-Torsion Parameters ##
+ ## ##
+ #############################
+
+
+pitors 1 3 6.85
+pitors 3 15 6.85
+pitors 17 17 6.85
+pitors 22 22 6.85
+pitors 22 24 6.85
+pitors 24 26 6.85
+pitors 24 28 6.85
+pitors 26 26 6.85
+pitors 43 44 5.85
+pitors 43 46 5.85
+pitors 43 53 5.85
+pitors 43 54 5.85
+pitors 44 44 5.85
+pitors 44 45 5.85
+pitors 44 47 5.85
+pitors 44 49 5.85
+pitors 44 53 5.85
+pitors 45 46 5.85
+pitors 47 48 5.85
+pitors 47 49 5.85
+pitors 47 53 5.85
+pitors 49 54 5.85
+pitors 49 58 9.85
+pitors 53 54 5.85
+pitors 53 58 5.85
+pitors 54 54 7.85
+
+
+ ##################################
+ ## ##
+ ## Torsion-Torsion Parameters ##
+ ## ##
+ ##################################
+
+
+tortors 3 1 2 3 1 25 25
+ -180.0 -180.0 0.00000
+ -165.0 -180.0 -0.15918
+ -150.0 -180.0 -0.46924
+ -135.0 -180.0 -0.94887
+ -120.0 -180.0 -1.41919
+ -105.0 -180.0 -1.89608
+ -90.0 -180.0 -2.35024
+ -75.0 -180.0 -2.81648
+ -60.0 -180.0 -3.17758
+ -45.0 -180.0 -2.91092
+ -30.0 -180.0 -1.84916
+ -15.0 -180.0 -0.61868
+ 0.0 -180.0 1.44957
+ 15.0 -180.0 -0.61868
+ 30.0 -180.0 -1.84916
+ 45.0 -180.0 -2.91092
+ 60.0 -180.0 -3.17758
+ 75.0 -180.0 -2.81793
+ 90.0 -180.0 -2.34954
+ 105.0 -180.0 -1.91578
+ 120.0 -180.0 -1.41919
+ 135.0 -180.0 -0.94887
+ 150.0 -180.0 -0.46924
+ 165.0 -180.0 -0.15918
+ 180.0 -180.0 0.00000
+ -180.0 -165.0 -0.03043
+ -165.0 -165.0 -0.40282
+ -150.0 -165.0 -0.84288
+ -135.0 -165.0 -1.22723
+ -120.0 -165.0 -1.58634
+ -105.0 -165.0 -1.98317
+ -90.0 -165.0 -2.46682
+ -75.0 -165.0 -2.96238
+ -60.0 -165.0 -3.27921
+ -45.0 -165.0 -2.85897
+ -30.0 -165.0 -1.66034
+ -15.0 -165.0 0.28654
+ 0.0 -165.0 0.47583
+ 15.0 -165.0 -0.59328
+ 30.0 -165.0 -1.85441
+ 45.0 -165.0 -2.72832
+ 60.0 -165.0 -2.82977
+ 75.0 -165.0 -2.43750
+ 90.0 -165.0 -1.97978
+ 105.0 -165.0 -1.47132
+ 120.0 -165.0 -0.94989
+ 135.0 -165.0 -0.44166
+ 150.0 -165.0 -0.04055
+ 165.0 -165.0 0.10146
+ 180.0 -165.0 -0.03043
+ -180.0 -150.0 -0.05487
+ -165.0 -150.0 -0.49639
+ -150.0 -150.0 -0.83418
+ -135.0 -150.0 -1.02443
+ -120.0 -150.0 -1.24614
+ -105.0 -150.0 -1.65671
+ -90.0 -150.0 -2.17397
+ -75.0 -150.0 -2.73078
+ -60.0 -150.0 -2.95919
+ -45.0 -150.0 -2.36553
+ -30.0 -150.0 -0.65594
+ -15.0 -150.0 1.60921
+ 0.0 -150.0 0.68197
+ 15.0 -150.0 -0.47503
+ 30.0 -150.0 -1.60792
+ 45.0 -150.0 -2.28172
+ 60.0 -150.0 -2.27657
+ 75.0 -150.0 -1.84368
+ 90.0 -150.0 -1.32072
+ 105.0 -150.0 -0.79693
+ 120.0 -150.0 -0.27502
+ 135.0 -150.0 0.15792
+ 150.0 -150.0 0.37394
+ 165.0 -150.0 0.30007
+ 180.0 -150.0 -0.05487
+ -180.0 -135.0 0.22137
+ -165.0 -135.0 -0.11507
+ -150.0 -135.0 -0.25069
+ -135.0 -135.0 -0.25120
+ -120.0 -135.0 -0.45372
+ -105.0 -135.0 -0.91494
+ -90.0 -135.0 -1.48283
+ -75.0 -135.0 -1.97985
+ -60.0 -135.0 -1.99291
+ -45.0 -135.0 -0.87317
+ -30.0 -135.0 2.15102
+ -15.0 -135.0 2.08125
+ 0.0 -135.0 1.01469
+ 15.0 -135.0 -0.13409
+ 30.0 -135.0 -1.08446
+ 45.0 -135.0 -1.57764
+ 60.0 -135.0 -1.54005
+ 75.0 -135.0 -1.11846
+ 90.0 -135.0 -0.54882
+ 105.0 -135.0 -0.14353
+ 120.0 -135.0 0.35059
+ 135.0 -135.0 0.78961
+ 150.0 -135.0 0.82176
+ 165.0 -135.0 0.59900
+ 180.0 -135.0 0.22137
+ -180.0 -120.0 0.76282
+ -165.0 -120.0 0.65049
+ -150.0 -120.0 0.73226
+ -135.0 -120.0 0.80302
+ -120.0 -120.0 0.46767
+ -105.0 -120.0 -0.17578
+ -90.0 -120.0 -0.55868
+ -75.0 -120.0 -0.87022
+ -60.0 -120.0 -0.44624
+ -45.0 -120.0 1.42775
+ -30.0 -120.0 3.49117
+ -15.0 -120.0 2.47433
+ 0.0 -120.0 1.40660
+ 15.0 -120.0 0.51132
+ 30.0 -120.0 -0.07964
+ 45.0 -120.0 -0.49787
+ 60.0 -120.0 -0.64487
+ 75.0 -120.0 -0.35755
+ 90.0 -120.0 0.18803
+ 105.0 -120.0 0.54550
+ 120.0 -120.0 0.97289
+ 135.0 -120.0 1.16949
+ 150.0 -120.0 1.15910
+ 165.0 -120.0 1.05012
+ 180.0 -120.0 0.76282
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+
+
+ ###################################
+ ## ##
+ ## Atomic Multipole Parameters ##
+ ## ##
+ ###################################
+
+
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+
+ ########################################
+ ## ##
+ ## Dipole Polarizability Parameters ##
+ ## ##
+ ########################################
+
+
+polarize 1 1.0730 0.3900 3 4 9 55 226 247
+polarize 2 1.3340 0.3900 6
+polarize 3 1.3340 0.3900 1 5 7 53 228 230
+polarize 4 0.4960 0.3900 1
+polarize 5 0.8370 0.3900 3
+polarize 6 0.4960 0.3900 2
+polarize 7 1.0730 0.3900 3 9 10 55 226 247
+polarize 8 1.3340 0.3900 12
+polarize 9 1.3340 0.3900 1 7 11 53 228 230
+polarize 10 0.4960 0.3900 7
+polarize 11 0.8370 0.3900 9
+polarize 12 0.4960 0.3900 8 33 44
+polarize 13 1.3340 0.3900 14
+polarize 14 0.4960 0.3900 13
+polarize 15 1.3340 0.3900 16
+polarize 16 0.4960 0.3900 15
+polarize 17 1.3340 0.3900 18
+polarize 18 0.4960 0.3900 17
+polarize 19 1.3340 0.3900 20
+polarize 20 0.4960 0.3900 19
+polarize 21 1.3340 0.3900 22
+polarize 22 0.4960 0.3900 21
+polarize 23 1.3340 0.3900 24
+polarize 24 0.4960 0.3900 23
+polarize 25 1.3340 0.3900 26
+polarize 26 0.4960 0.3900 25
+polarize 27 1.3340 0.3900 28
+polarize 28 0.4960 0.3900 27
+polarize 29 1.3340 0.3900 30
+polarize 30 0.4960 0.3900 29
+polarize 31 1.3340 0.3900 32
+polarize 32 0.4960 0.3900 31
+polarize 33 1.3340 0.3900 12
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+polarize 35 0.4960 0.3900 34
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+polarize 415 5.6500 0.3900
+polarize 416 7.2500 0.3900
+
+
+ ########################################
+ ## ##
+ ## Biopolymer Atom Type Conversions ##
+ ## ##
+ ########################################
+
+
+biotype 1 N "Glycine" 1
+biotype 2 CA "Glycine" 2
+biotype 3 C "Glycine" 3
+biotype 4 HN "Glycine" 4
+biotype 5 O "Glycine" 5
+biotype 6 HA "Glycine" 6
+biotype 7 N "Alanine" 7
+biotype 8 CA "Alanine" 8
+biotype 9 C "Alanine" 9
+biotype 10 HN "Alanine" 10
+biotype 11 O "Alanine" 11
+biotype 12 HA "Alanine" 12
+biotype 13 CB "Alanine" 13
+biotype 14 HB "Alanine" 14
+biotype 15 N "Valine" 7
+biotype 16 CA "Valine" 8
+biotype 17 C "Valine" 9
+biotype 18 HN "Valine" 10
+biotype 19 O "Valine" 11
+biotype 20 HA "Valine" 12
+biotype 21 CB "Valine" 15
+biotype 22 HB "Valine" 16
+biotype 23 CG1 "Valine" 17
+biotype 24 HG1 "Valine" 18
+biotype 25 CG2 "Valine" 17
+biotype 26 HG2 "Valine" 18
+biotype 27 N "Leucine" 7
+biotype 28 CA "Leucine" 8
+biotype 29 C "Leucine" 9
+biotype 30 HN "Leucine" 10
+biotype 31 O "Leucine" 11
+biotype 32 HA "Leucine" 12
+biotype 33 CB "Leucine" 19
+biotype 34 HB "Leucine" 20
+biotype 35 CG "Leucine" 21
+biotype 36 HG "Leucine" 22
+biotype 37 CD1 "Leucine" 23
+biotype 38 HD1 "Leucine" 24
+biotype 39 CD2 "Leucine" 23
+biotype 40 HD2 "Leucine" 24
+biotype 41 N "Isoleucine" 7
+biotype 42 CA "Isoleucine" 8
+biotype 43 C "Isoleucine" 9
+biotype 44 HN "Isoleucine" 10
+biotype 45 O "Isoleucine" 11
+biotype 46 HA "Isoleucine" 12
+biotype 47 CB "Isoleucine" 25
+biotype 48 HB "Isoleucine" 26
+biotype 49 CG1 "Isoleucine" 29
+biotype 50 HG1 "Isoleucine" 30
+biotype 51 CG2 "Isoleucine" 27
+biotype 52 HG2 "Isoleucine" 28
+biotype 53 CD "Isoleucine" 31
+biotype 54 HD "Isoleucine" 32
+biotype 55 N "Serine" 7
+biotype 56 CA "Serine" 33
+biotype 57 C "Serine" 9
+biotype 58 HN "Serine" 10
+biotype 59 O "Serine" 11
+biotype 60 HA "Serine" 12
+biotype 61 CB "Serine" 34
+biotype 62 HB "Serine" 35
+biotype 63 OG "Serine" 36
+biotype 64 HG "Serine" 37
+biotype 65 N "Threonine" 7
+biotype 66 CA "Threonine" 33
+biotype 67 C "Threonine" 9
+biotype 68 HN "Threonine" 10
+biotype 69 O "Threonine" 11
+biotype 70 HA "Threonine" 12
+biotype 71 CB "Threonine" 38
+biotype 72 HB "Threonine" 39
+biotype 73 OG1 "Threonine" 42
+biotype 74 HG1 "Threonine" 43
+biotype 75 CG2 "Threonine" 40
+biotype 76 HG2 "Threonine" 41
+biotype 77 N "Cysteine (SH)" 7
+biotype 78 CA "Cysteine (SH)" 44
+biotype 79 C "Cysteine (SH)" 9
+biotype 80 HN "Cysteine (SH)" 10
+biotype 81 O "Cysteine (SH)" 11
+biotype 82 HA "Cysteine (SH)" 12
+biotype 83 CB "Cysteine (SH)" 45
+biotype 84 HB "Cysteine (SH)" 46
+biotype 85 SG "Cysteine (SH)" 47
+biotype 86 HG "Cysteine (SH)" 48
+biotype 87 N "Cystine (SS)" 7
+biotype 88 CA "Cystine (SS)" 44
+biotype 89 C "Cystine (SS)" 9
+biotype 90 HN "Cystine (SS)" 10
+biotype 91 O "Cystine (SS)" 11
+biotype 92 HA "Cystine (SS)" 12
+biotype 93 CB "Cystine (SS)" 45
+biotype 94 HB "Cystine (SS)" 46
+biotype 95 SG "Cystine (SS)" 49
+biotype 96 N "Cysteine (S-)" 7
+biotype 97 CA "Cysteine (S-)" 44
+biotype 98 C "Cysteine (S-)" 9
+biotype 99 HN "Cysteine (S-)" 10
+biotype 100 O "Cysteine (S-)" 11
+biotype 101 HA "Cysteine (S-)" 12
+biotype 102 CB "Cysteine (S-)" 50
+biotype 103 HB "Cysteine (S-)" 51
+biotype 104 SG "Cysteine (S-)" 52
+biotype 105 N "Proline" 53
+biotype 106 CA "Proline" 54
+biotype 107 C "Proline" 55
+biotype 108 O "Proline" 56
+biotype 109 HA "Proline" 57
+biotype 110 CB "Proline" 58
+biotype 111 HB "Proline" 59
+biotype 112 CG "Proline" 60
+biotype 113 HG "Proline" 61
+biotype 114 CD "Proline" 62
+biotype 115 HD "Proline" 63
+biotype 116 N "Phenylalanine" 7
+biotype 117 CA "Phenylalanine" 8
+biotype 118 C "Phenylalanine" 9
+biotype 119 HN "Phenylalanine" 10
+biotype 120 O "Phenylalanine" 11
+biotype 121 HA "Phenylalanine" 12
+biotype 122 CB "Phenylalanine" 64
+biotype 123 HB "Phenylalanine" 65
+biotype 124 CG "Phenylalanine" 66
+biotype 125 CD "Phenylalanine" 67
+biotype 126 HD "Phenylalanine" 68
+biotype 127 CE "Phenylalanine" 69
+biotype 128 HE "Phenylalanine" 70
+biotype 129 CZ "Phenylalanine" 71
+biotype 130 HZ "Phenylalanine" 72
+biotype 131 N "Tyrosine" 7
+biotype 132 CA "Tyrosine" 8
+biotype 133 C "Tyrosine" 9
+biotype 134 HN "Tyrosine" 10
+biotype 135 O "Tyrosine" 11
+biotype 136 HA "Tyrosine" 12
+biotype 137 CB "Tyrosine" 73
+biotype 138 HB "Tyrosine" 74
+biotype 139 CG "Tyrosine" 75
+biotype 140 CD "Tyrosine" 76
+biotype 141 HD "Tyrosine" 77
+biotype 142 CE "Tyrosine" 78
+biotype 143 HE "Tyrosine" 79
+biotype 144 CZ "Tyrosine" 80
+biotype 145 OH "Tyrosine" 81
+biotype 146 HH "Tyrosine" 82
+biotype 147 N "Tyrosine (O-)" 7
+biotype 148 CA "Tyrosine (O-)" 8
+biotype 149 C "Tyrosine (O-)" 9
+biotype 150 HN "Tyrosine (O-)" 10
+biotype 151 O "Tyrosine (O-)" 11
+biotype 152 HA "Tyrosine (O-)" 12
+biotype 153 CB "Tyrosine (O-)" 83
+biotype 154 HB "Tyrosine (O-)" 84
+biotype 155 CG "Tyrosine (O-)" 85
+biotype 156 CD "Tyrosine (O-)" 86
+biotype 157 HD "Tyrosine (O-)" 87
+biotype 158 CE "Tyrosine (O-)" 88
+biotype 159 HE "Tyrosine (O-)" 89
+biotype 160 CZ "Tyrosine (O-)" 90
+biotype 161 OH "Tyrosine (O-)" 91
+biotype 162 N "Tryptophan" 7
+biotype 163 CA "Tryptophan" 8
+biotype 164 C "Tryptophan" 9
+biotype 165 HN "Tryptophan" 10
+biotype 166 O "Tryptophan" 11
+biotype 167 HA "Tryptophan" 12
+biotype 168 CB "Tryptophan" 92
+biotype 169 HB "Tryptophan" 93
+biotype 170 CG "Tryptophan" 94
+biotype 171 CD1 "Tryptophan" 95
+biotype 172 HD1 "Tryptophan" 96
+biotype 173 CD2 "Tryptophan" 97
+biotype 174 NE1 "Tryptophan" 98
+biotype 175 HE1 "Tryptophan" 99
+biotype 176 CE2 "Tryptophan" 100
+biotype 177 CE3 "Tryptophan" 101
+biotype 178 HE3 "Tryptophan" 102
+biotype 179 CZ2 "Tryptophan" 103
+biotype 180 HZ2 "Tryptophan" 104
+biotype 181 CZ3 "Tryptophan" 105
+biotype 182 HZ3 "Tryptophan" 106
+biotype 183 CH2 "Tryptophan" 107
+biotype 184 HH2 "Tryptophan" 108
+biotype 185 N "Histidine (+)" 7
+biotype 186 CA "Histidine (+)" 8
+biotype 187 C "Histidine (+)" 9
+biotype 188 HN "Histidine (+)" 10
+biotype 189 O "Histidine (+)" 11
+biotype 190 HA "Histidine (+)" 12
+biotype 191 CB "Histidine (+)" 109
+biotype 192 HB "Histidine (+)" 110
+biotype 193 CG "Histidine (+)" 111
+biotype 194 ND1 "Histidine (+)" 112
+biotype 195 HD1 "Histidine (+)" 113
+biotype 196 CD2 "Histidine (+)" 114
+biotype 197 HD2 "Histidine (+)" 115
+biotype 198 CE1 "Histidine (+)" 116
+biotype 199 HE1 "Histidine (+)" 117
+biotype 200 NE2 "Histidine (+)" 118
+biotype 201 HE2 "Histidine (+)" 119
+biotype 202 N "Histidine (HD)" 7
+biotype 203 CA "Histidine (HD)" 8
+biotype 204 C "Histidine (HD)" 9
+biotype 205 HN "Histidine (HD)" 10
+biotype 206 O "Histidine (HD)" 11
+biotype 207 HA "Histidine (HD)" 12
+biotype 208 CB "Histidine (HD)" 120
+biotype 209 HB "Histidine (HD)" 121
+biotype 210 CG "Histidine (HD)" 122
+biotype 211 ND1 "Histidine (HD)" 123
+biotype 212 HD1 "Histidine (HD)" 124
+biotype 213 CD2 "Histidine (HD)" 125
+biotype 214 HD2 "Histidine (HD)" 126
+biotype 215 CE1 "Histidine (HD)" 127
+biotype 216 HE1 "Histidine (HD)" 128
+biotype 217 NE2 "Histidine (HD)" 129
+biotype 218 N "Histidine (HE)" 7
+biotype 219 CA "Histidine (HE)" 8
+biotype 220 C "Histidine (HE)" 9
+biotype 221 HN "Histidine (HE)" 10
+biotype 222 O "Histidine (HE)" 11
+biotype 223 HA "Histidine (HE)" 12
+biotype 224 CB "Histidine (HE)" 130
+biotype 225 HB "Histidine (HE)" 131
+biotype 226 CG "Histidine (HE)" 132
+biotype 227 ND1 "Histidine (HE)" 133
+biotype 228 CD2 "Histidine (HE)" 134
+biotype 229 HD2 "Histidine (HE)" 135
+biotype 230 CE1 "Histidine (HE)" 136
+biotype 231 HE1 "Histidine (HE)" 137
+biotype 232 NE2 "Histidine (HE)" 138
+biotype 233 HE2 "Histidine (HE)" 139
+biotype 234 N "Aspartic Acid" 7
+biotype 235 CA "Aspartic Acid" 8
+biotype 236 C "Aspartic Acid" 9
+biotype 237 HN "Aspartic Acid" 10
+biotype 238 O "Aspartic Acid" 11
+biotype 239 HA "Aspartic Acid" 12
+biotype 240 CB "Aspartic Acid" 140
+biotype 241 HB "Aspartic Acid" 141
+biotype 242 CG "Aspartic Acid" 142
+biotype 243 OD "Aspartic Acid" 143
+biotype 244 N "Aspartic Acid (COOH)" 7
+biotype 245 CA "Aspartic Acid (COOH)" 8
+biotype 246 C "Aspartic Acid (COOH)" 9
+biotype 247 HN "Aspartic Acid (COOH)" 10
+biotype 248 O "Aspartic Acid (COOH)" 11
+biotype 249 HA "Aspartic Acid (COOH)" 12
+biotype 250 CB "Aspartic Acid (COOH)" 144
+biotype 251 HB "Aspartic Acid (COOH)" 145
+biotype 252 CG "Aspartic Acid (COOH)" 146
+biotype 253 OD1 "Aspartic Acid (COOH)" 147
+biotype 254 OD2 "Aspartic Acid (COOH)" 148
+biotype 255 HD2 "Aspartic Acid (COOH)" 149
+biotype 256 N "Asparagine" 7
+biotype 257 CA "Asparagine" 8
+biotype 258 C "Asparagine" 9
+biotype 259 HN "Asparagine" 10
+biotype 260 O "Asparagine" 11
+biotype 261 HA "Asparagine" 12
+biotype 262 CB "Asparagine" 150
+biotype 263 HB "Asparagine" 151
+biotype 264 CG "Asparagine" 152
+biotype 265 OD1 "Asparagine" 153
+biotype 266 ND2 "Asparagine" 154
+biotype 267 HD2 "Asparagine" 155
+biotype 268 N "Glutamic Acid" 7
+biotype 269 CA "Glutamic Acid" 8
+biotype 270 C "Glutamic Acid" 9
+biotype 271 HN "Glutamic Acid" 10
+biotype 272 O "Glutamic Acid" 11
+biotype 273 HA "Glutamic Acid" 12
+biotype 274 CB "Glutamic Acid" 156
+biotype 275 HB "Glutamic Acid" 157
+biotype 276 CG "Glutamic Acid" 158
+biotype 277 HG "Glutamic Acid" 159
+biotype 278 CD "Glutamic Acid" 160
+biotype 279 OE "Glutamic Acid" 161
+biotype 280 N "Glutamic Acid (COOH)" 7
+biotype 281 CA "Glutamic Acid (COOH)" 8
+biotype 282 C "Glutamic Acid (COOH)" 9
+biotype 283 HN "Glutamic Acid (COOH)" 10
+biotype 284 O "Glutamic Acid (COOH)" 11
+biotype 285 HA "Glutamic Acid (COOH)" 12
+biotype 286 CB "Glutamic Acid (COOH)" 162
+biotype 287 HB "Glutamic Acid (COOH)" 163
+biotype 288 CG "Glutamic Acid (COOH)" 164
+biotype 289 HG "Glutamic Acid (COOH)" 165
+biotype 290 CD "Glutamic Acid (COOH)" 166
+biotype 291 OE1 "Glutamic Acid (COOH)" 167
+biotype 292 OE2 "Glutamic Acid (COOH)" 168
+biotype 293 HE2 "Glutamic Acid (COOH)" 169
+biotype 294 N "Glutamine" 7
+biotype 295 CA "Glutamine" 8
+biotype 296 C "Glutamine" 9
+biotype 297 HN "Glutamine" 10
+biotype 298 O "Glutamine" 11
+biotype 299 HA "Glutamine" 12
+biotype 300 CB "Glutamine" 170
+biotype 301 HB "Glutamine" 171
+biotype 302 CG "Glutamine" 172
+biotype 303 HG "Glutamine" 173
+biotype 304 CD "Glutamine" 174
+biotype 305 OE1 "Glutamine" 175
+biotype 306 NE2 "Glutamine" 176
+biotype 307 HE2 "Glutamine" 177
+biotype 308 N "Methionine" 7
+biotype 309 CA "Methionine" 8
+biotype 310 C "Methionine" 9
+biotype 311 HN "Methionine" 10
+biotype 312 O "Methionine" 11
+biotype 313 HA "Methionine" 12
+biotype 314 CB "Methionine" 178
+biotype 315 HB "Methionine" 179
+biotype 316 CG "Methionine" 180
+biotype 317 HG "Methionine" 181
+biotype 318 SD "Methionine" 182
+biotype 319 CE "Methionine" 183
+biotype 320 HE "Methionine" 184
+biotype 321 N "Lysine" 7
+biotype 322 CA "Lysine" 8
+biotype 323 C "Lysine" 9
+biotype 324 HN "Lysine" 10
+biotype 325 O "Lysine" 11
+biotype 326 HA "Lysine" 12
+biotype 327 CB "Lysine" 185
+biotype 328 HB "Lysine" 186
+biotype 329 CG "Lysine" 187
+biotype 330 HG "Lysine" 188
+biotype 331 CD "Lysine" 189
+biotype 332 HD "Lysine" 190
+biotype 333 CE "Lysine" 191
+biotype 334 HE "Lysine" 192
+biotype 335 NZ "Lysine" 193
+biotype 336 HZ "Lysine" 194
+biotype 337 N "Lysine (NH2)" 7
+biotype 338 CA "Lysine (NH2)" 8
+biotype 339 C "Lysine (NH2)" 9
+biotype 340 HN "Lysine (NH2)" 10
+biotype 341 O "Lysine (NH2)" 11
+biotype 342 HA "Lysine (NH2)" 12
+biotype 343 CB "Lysine (NH2)" 195
+biotype 344 HB "Lysine (NH2)" 196
+biotype 345 CG "Lysine (NH2)" 197
+biotype 346 HG "Lysine (NH2)" 198
+biotype 347 CD "Lysine (NH2)" 199
+biotype 348 HD "Lysine (NH2)" 200
+biotype 349 CE "Lysine (NH2)" 201
+biotype 350 HE "Lysine (NH2)" 202
+biotype 351 NZ "Lysine (NH2)" 203
+biotype 352 HZ "Lysine (NH2)" 204
+biotype 353 N "Arginine" 7
+biotype 354 CA "Arginine" 8
+biotype 355 C "Arginine" 9
+biotype 356 HN "Arginine" 10
+biotype 357 O "Arginine" 11
+biotype 358 HA "Arginine" 12
+biotype 359 CB "Arginine" 205
+biotype 360 HB "Arginine" 206
+biotype 361 CG "Arginine" 207
+biotype 362 HG "Arginine" 208
+biotype 363 CD "Arginine" 209
+biotype 364 HD "Arginine" 210
+biotype 365 NE "Arginine" 211
+biotype 366 HE "Arginine" 212
+biotype 367 CZ "Arginine" 213
+biotype 368 NH "Arginine" 214
+biotype 369 HH "Arginine" 215
+biotype 370 N "Ornithine" 7
+biotype 371 CA "Ornithine" 8
+biotype 372 C "Ornithine" 9
+biotype 373 HN "Ornithine" 10
+biotype 374 O "Ornithine" 11
+biotype 375 HA "Ornithine" 12
+biotype 376 CB "Ornithine" 216
+biotype 377 HB "Ornithine" 217
+biotype 378 CG "Ornithine" 218
+biotype 379 HG "Ornithine" 219
+biotype 380 CD "Ornithine" 220
+biotype 381 HD "Ornithine" 221
+biotype 382 NE "Ornithine" 222
+biotype 383 HE "Ornithine" 223
+biotype 384 N "MethylAlanine (AIB)" -1
+biotype 385 CA "MethylAlanine (AIB)" -1
+biotype 386 C "MethylAlanine (AIB)" -1
+biotype 387 HN "MethylAlanine (AIB)" -1
+biotype 388 O "MethylAlanine (AIB)" -1
+biotype 389 CB "MethylAlanine (AIB)" -1
+biotype 390 HB "MethylAlanine (AIB)" -1
+biotype 391 N "Pyroglutamic Acid" -1
+biotype 392 CA "Pyroglutamic Acid" -1
+biotype 393 C "Pyroglutamic Acid" -1
+biotype 394 HN "Pyroglutamic Acid" -1
+biotype 395 O "Pyroglutamic Acid" -1
+biotype 396 HA "Pyroglutamic Acid" -1
+biotype 397 CB "Pyroglutamic Acid" -1
+biotype 398 HB "Pyroglutamic Acid" -1
+biotype 399 CG "Pyroglutamic Acid" -1
+biotype 400 HG "Pyroglutamic Acid" -1
+biotype 401 CD "Pyroglutamic Acid" -1
+biotype 402 OE "Pyroglutamic Acid" -1
+biotype 403 N "N-Terminal GLY" 234
+biotype 404 CA "N-Terminal GLY" 2
+biotype 405 C "N-Terminal GLY" 3
+biotype 406 HN "N-Terminal GLY" 235
+biotype 407 O "N-Terminal GLY" 5
+biotype 408 HA "N-Terminal GLY" 6
+biotype 409 N "N-Terminal ALA" 234
+biotype 410 CA "N-Terminal ALA" 8
+biotype 411 C "N-Terminal ALA" 9
+biotype 412 HN "N-Terminal ALA" 235
+biotype 413 O "N-Terminal ALA" 11
+biotype 414 HA "N-Terminal ALA" 12
+biotype 415 N "N-Terminal VAL" 234
+biotype 416 CA "N-Terminal VAL" 8
+biotype 417 C "N-Terminal VAL" 9
+biotype 418 HN "N-Terminal VAL" 235
+biotype 419 O "N-Terminal VAL" 11
+biotype 420 HA "N-Terminal VAL" 12
+biotype 421 N "N-Terminal LEU" 234
+biotype 422 CA "N-Terminal LEU" 8
+biotype 423 C "N-Terminal LEU" 9
+biotype 424 HN "N-Terminal LEU" 235
+biotype 425 O "N-Terminal LEU" 11
+biotype 426 HA "N-Terminal LEU" 12
+biotype 427 N "N-Terminal ILE" 234
+biotype 428 CA "N-Terminal ILE" 8
+biotype 429 C "N-Terminal ILE" 9
+biotype 430 HN "N-Terminal ILE" 235
+biotype 431 O "N-Terminal ILE" 11
+biotype 432 HA "N-Terminal ILE" 12
+biotype 433 N "N-Terminal SER" 234
+biotype 434 CA "N-Terminal SER" 33
+biotype 435 C "N-Terminal SER" 9
+biotype 436 HN "N-Terminal SER" 235
+biotype 437 O "N-Terminal SER" 11
+biotype 438 HA "N-Terminal SER" 12
+biotype 439 N "N-Terminal THR" 234
+biotype 440 CA "N-Terminal THR" 33
+biotype 441 C "N-Terminal THR" 9
+biotype 442 HN "N-Terminal THR" 235
+biotype 443 O "N-Terminal THR" 11
+biotype 444 HA "N-Terminal THR" 12
+biotype 445 N "N-Terminal CYS (SH)" 234
+biotype 446 CA "N-Terminal CYS (SH)" 44
+biotype 447 C "N-Terminal CYS (SH)" 9
+biotype 448 HN "N-Terminal CYS (SH)" 235
+biotype 449 O "N-Terminal CYS (SH)" 11
+biotype 450 HA "N-Terminal CYS (SH)" 12
+biotype 451 N "N-Terminal CYX (SS)" 234
+biotype 452 CA "N-Terminal CYX (SS)" 44
+biotype 453 C "N-Terminal CYX (SS)" 9
+biotype 454 HN "N-Terminal CYX (SS)" 235
+biotype 455 O "N-Terminal CYX (SS)" 11
+biotype 456 HA "N-Terminal CYX (SS)" 12
+biotype 457 N "N-Terminal CYD (S-)" 234
+biotype 458 CA "N-Terminal CYD (S-)" 44
+biotype 459 C "N-Terminal CYD (S-)" 9
+biotype 460 HN "N-Terminal CYD (S-)" 235
+biotype 461 O "N-Terminal CYD (S-)" 11
+biotype 462 HA "N-Terminal CYD (S-)" 12
+biotype 463 N "N-Terminal PRO" 244
+biotype 464 CA "N-Terminal PRO" 246
+biotype 465 C "N-Terminal PRO" 247
+biotype 466 HN "N-Terminal PRO" 245
+biotype 467 O "N-Terminal PRO" 248
+biotype 468 HA "N-Terminal PRO" 249
+biotype 469 CD "N-Terminal PRO" 250
+biotype 470 HD "N-Terminal PRO" 251
+biotype 471 N "N-Terminal PHE" 234
+biotype 472 CA "N-Terminal PHE" 8
+biotype 473 C "N-Terminal PHE" 9
+biotype 474 HN "N-Terminal PHE" 235
+biotype 475 O "N-Terminal PHE" 11
+biotype 476 HA "N-Terminal PHE" 12
+biotype 477 N "N-Terminal TYR" 234
+biotype 478 CA "N-Terminal TYR" 8
+biotype 479 C "N-Terminal TYR" 9
+biotype 480 HN "N-Terminal TYR" 235
+biotype 481 O "N-Terminal TYR" 11
+biotype 482 HA "N-Terminal TYR" 12
+biotype 483 N "N-Terminal TYD (O-)" 234
+biotype 484 CA "N-Terminal TYD (O-)" 8
+biotype 485 C "N-Terminal TYD (O-)" 9
+biotype 486 HN "N-Terminal TYD (O-)" 235
+biotype 487 O "N-Terminal TYD (O-)" 11
+biotype 488 HA "N-Terminal TYD (O-)" 12
+biotype 489 N "N-Terminal TRP" 234
+biotype 490 CA "N-Terminal TRP" 8
+biotype 491 C "N-Terminal TRP" 9
+biotype 492 HN "N-Terminal TRP" 235
+biotype 493 O "N-Terminal TRP" 11
+biotype 494 HA "N-Terminal TRP" 12
+biotype 495 N "N-Terminal HIS (+)" 234
+biotype 496 CA "N-Terminal HIS (+)" 8
+biotype 497 C "N-Terminal HIS (+)" 9
+biotype 498 HN "N-Terminal HIS (+)" 235
+biotype 499 O "N-Terminal HIS (+)" 11
+biotype 500 HA "N-Terminal HIS (+)" 12
+biotype 501 N "N-Terminal HIS (HD)" 234
+biotype 502 CA "N-Terminal HIS (HD)" 8
+biotype 503 C "N-Terminal HIS (HD)" 9
+biotype 504 HN "N-Terminal HIS (HD)" 235
+biotype 505 O "N-Terminal HIS (HD)" 11
+biotype 506 HA "N-Terminal HIS (HD)" 12
+biotype 507 N "N-Terminal HIS (HE)" 234
+biotype 508 CA "N-Terminal HIS (HE)" 8
+biotype 509 C "N-Terminal HIS (HE)" 9
+biotype 510 HN "N-Terminal HIS (HE)" 235
+biotype 511 O "N-Terminal HIS (HE)" 11
+biotype 512 HA "N-Terminal HIS (HE)" 12
+biotype 513 N "N-Terminal ASP" 234
+biotype 514 CA "N-Terminal ASP" 8
+biotype 515 C "N-Terminal ASP" 9
+biotype 516 HN "N-Terminal ASP" 235
+biotype 517 O "N-Terminal ASP" 11
+biotype 518 HA "N-Terminal ASP" 12
+biotype 519 N "N-Terminal ASH (COOH)" 234
+biotype 520 CA "N-Terminal ASH (COOH)" 8
+biotype 521 C "N-Terminal ASH (COOH)" 9
+biotype 522 HN "N-Terminal ASH (COOH)" 235
+biotype 523 O "N-Terminal ASH (COOH)" 11
+biotype 524 HA "N-Terminal ASH (COOH)" 12
+biotype 525 N "N-Terminal ASN" 234
+biotype 526 CA "N-Terminal ASN" 8
+biotype 527 C "N-Terminal ASN" 9
+biotype 528 HN "N-Terminal ASN" 235
+biotype 529 O "N-Terminal ASN" 11
+biotype 530 HA "N-Terminal ASN" 12
+biotype 531 N "N-Terminal GLU" 234
+biotype 532 CA "N-Terminal GLU" 8
+biotype 533 C "N-Terminal GLU" 9
+biotype 534 HN "N-Terminal GLU" 235
+biotype 535 O "N-Terminal GLU" 11
+biotype 536 HA "N-Terminal GLU" 12
+biotype 537 N "N-Terminal GLH (COOH)" 234
+biotype 538 CA "N-Terminal GLH (COOH)" 8
+biotype 539 C "N-Terminal GLH (COOH)" 9
+biotype 540 HN "N-Terminal GLH (COOH)" 235
+biotype 541 O "N-Terminal GLH (COOH)" 11
+biotype 542 HA "N-Terminal GLH (COOH)" 12
+biotype 543 N "N-Terminal GLN" 234
+biotype 544 CA "N-Terminal GLN" 8
+biotype 545 C "N-Terminal GLN" 9
+biotype 546 HN "N-Terminal GLN" 235
+biotype 547 O "N-Terminal GLN" 11
+biotype 548 HA "N-Terminal GLN" 12
+biotype 549 N "N-Terminal MET" 234
+biotype 550 CA "N-Terminal MET" 8
+biotype 551 C "N-Terminal MET" 9
+biotype 552 HN "N-Terminal MET" 235
+biotype 553 O "N-Terminal MET" 11
+biotype 554 HA "N-Terminal MET" 12
+biotype 555 N "N-Terminal LYS" 234
+biotype 556 CA "N-Terminal LYS" 8
+biotype 557 C "N-Terminal LYS" 9
+biotype 558 HN "N-Terminal LYS" 235
+biotype 559 O "N-Terminal LYS" 11
+biotype 560 HA "N-Terminal LYS" 12
+biotype 561 N "N-Terminal LYD (NH2)" 234
+biotype 562 CA "N-Terminal LYD (NH2)" 8
+biotype 563 C "N-Terminal LYD (NH2)" 9
+biotype 564 HN "N-Terminal LYD (NH2)" 235
+biotype 565 O "N-Terminal LYD (NH2)" 11
+biotype 566 HA "N-Terminal LYD (NH2)" 12
+biotype 567 N "N-Terminal ARG" 234
+biotype 568 CA "N-Terminal ARG" 8
+biotype 569 C "N-Terminal ARG" 9
+biotype 570 HN "N-Terminal ARG" 235
+biotype 571 O "N-Terminal ARG" 11
+biotype 572 HA "N-Terminal ARG" 12
+biotype 573 N "N-Terminal ORN" 234
+biotype 574 CA "N-Terminal ORN" 8
+biotype 575 C "N-Terminal ORN" 9
+biotype 576 HN "N-Terminal ORN" 235
+biotype 577 O "N-Terminal ORN" 11
+biotype 578 HA "N-Terminal ORN" 12
+biotype 579 N "N-Terminal AIB" -1
+biotype 580 CA "N-Terminal AIB" -1
+biotype 581 C "N-Terminal AIB" -1
+biotype 582 HN "N-Terminal AIB" -1
+biotype 583 O "N-Terminal AIB" -1
+biotype 584 N "C-Terminal GLY" 1
+biotype 585 CA "C-Terminal GLY" 2
+biotype 586 C "C-Terminal GLY" 238
+biotype 587 HN "C-Terminal GLY" 4
+biotype 588 OXT "C-Terminal GLY" 239
+biotype 589 HA "C-Terminal GLY" 6
+biotype 590 N "C-Terminal ALA" 7
+biotype 591 CA "C-Terminal ALA" 8
+biotype 592 C "C-Terminal ALA" 238
+biotype 593 HN "C-Terminal ALA" 10
+biotype 594 OXT "C-Terminal ALA" 239
+biotype 595 HA "C-Terminal ALA" 12
+biotype 596 N "C-Terminal VAL" 7
+biotype 597 CA "C-Terminal VAL" 8
+biotype 598 C "C-Terminal VAL" 238
+biotype 599 HN "C-Terminal VAL" 10
+biotype 600 OXT "C-Terminal VAL" 239
+biotype 601 HA "C-Terminal VAL" 12
+biotype 602 N "C-Terminal LEU" 7
+biotype 603 CA "C-Terminal LEU" 8
+biotype 604 C "C-Terminal LEU" 238
+biotype 605 HN "C-Terminal LEU" 10
+biotype 606 OXT "C-Terminal LEU" 239
+biotype 607 HA "C-Terminal LEU" 12
+biotype 608 N "C-Terminal ILE" 7
+biotype 609 CA "C-Terminal ILE" 8
+biotype 610 C "C-Terminal ILE" 238
+biotype 611 HN "C-Terminal ILE" 10
+biotype 612 OXT "C-Terminal ILE" 239
+biotype 613 HA "C-Terminal ILE" 12
+biotype 614 N "C-Terminal SER" 7
+biotype 615 CA "C-Terminal SER" 33
+biotype 616 C "C-Terminal SER" 238
+biotype 617 HN "C-Terminal SER" 10
+biotype 618 OXT "C-Terminal SER" 239
+biotype 619 HA "C-Terminal SER" 12
+biotype 620 N "C-Terminal THR" 7
+biotype 621 CA "C-Terminal THR" 33
+biotype 622 C "C-Terminal THR" 238
+biotype 623 HN "C-Terminal THR" 10
+biotype 624 OXT "C-Terminal THR" 239
+biotype 625 HA "C-Terminal THR" 12
+biotype 626 N "C-Terminal CYS (SH)" 7
+biotype 627 CA "C-Terminal CYS (SH)" 44
+biotype 628 C "C-Terminal CYS (SH)" 238
+biotype 629 HN "C-Terminal CYS (SH)" 10
+biotype 630 OXT "C-Terminal CYS (SH)" 239
+biotype 631 HA "C-Terminal CYS (SH)" 12
+biotype 632 N "C-Terminal CYX (SS)" 7
+biotype 633 CA "C-Terminal CYX (SS)" 44
+biotype 634 C "C-Terminal CYX (SS)" 238
+biotype 635 HN "C-Terminal CYX (SS)" 10
+biotype 636 OXT "C-Terminal CYX (SS)" 239
+biotype 637 HA "C-Terminal CYX (SS)" 12
+biotype 638 N "C-Terminal CYD (S-)" 7
+biotype 639 CA "C-Terminal CYD (S-)" 44
+biotype 640 C "C-Terminal CYD (S-)" 238
+biotype 641 HN "C-Terminal CYD (S-)" 10
+biotype 642 OXT "C-Terminal CYD (S-)" 239
+biotype 643 HA "C-Terminal CYD (S-)" 12
+biotype 644 N "C-Terminal PRO" 53
+biotype 645 CA "C-Terminal PRO" 54
+biotype 646 C "C-Terminal PRO" 238
+biotype 647 OXT "C-Terminal PRO" 239
+biotype 648 HA "C-Terminal PRO" 57
+biotype 649 N "C-Terminal PHE" 7
+biotype 650 CA "C-Terminal PHE" 8
+biotype 651 C "C-Terminal PHE" 238
+biotype 652 HN "C-Terminal PHE" 10
+biotype 653 OXT "C-Terminal PHE" 239
+biotype 654 HA "C-Terminal PHE" 12
+biotype 655 N "C-Terminal TYR" 7
+biotype 656 CA "C-Terminal TYR" 8
+biotype 657 C "C-Terminal TYR" 238
+biotype 658 HN "C-Terminal TYR" 10
+biotype 659 OXT "C-Terminal TYR" 239
+biotype 660 HA "C-Terminal TYR" 12
+biotype 661 N "C-Terminal TYD (O-)" 7
+biotype 662 CA "C-Terminal TYD (O-)" 8
+biotype 663 C "C-Terminal TYD (O-)" 238
+biotype 664 HN "C-Terminal TYD (O-)" 10
+biotype 665 OXT "C-Terminal TYD (O-)" 239
+biotype 666 HA "C-Terminal TYD (O-)" 12
+biotype 667 N "C-Terminal TRP" 7
+biotype 668 CA "C-Terminal TRP" 8
+biotype 669 C "C-Terminal TRP" 238
+biotype 670 HN "C-Terminal TRP" 10
+biotype 671 OXT "C-Terminal TRP" 239
+biotype 672 HA "C-Terminal TRP" 12
+biotype 673 N "C-Terminal HIS (+)" 7
+biotype 674 CA "C-Terminal HIS (+)" 8
+biotype 675 C "C-Terminal HIS (+)" 238
+biotype 676 HN "C-Terminal HIS (+)" 10
+biotype 677 OXT "C-Terminal HIS (+)" 239
+biotype 678 HA "C-Terminal HIS (+)" 12
+biotype 679 N "C-Terminal HIS (HD)" 7
+biotype 680 CA "C-Terminal HIS (HD)" 8
+biotype 681 C "C-Terminal HIS (HD)" 238
+biotype 682 HN "C-Terminal HIS (HD)" 10
+biotype 683 OXT "C-Terminal HIS (HD)" 239
+biotype 684 HA "C-Terminal HIS (HD)" 12
+biotype 685 N "C-Terminal HIS (HE)" 7
+biotype 686 CA "C-Terminal HIS (HE)" 8
+biotype 687 C "C-Terminal HIS (HE)" 238
+biotype 688 HN "C-Terminal HIS (HE)" 10
+biotype 689 OXT "C-Terminal HIS (HE)" 239
+biotype 690 HA "C-Terminal HIS (HE)" 12
+biotype 691 N "C-Terminal ASP" 7
+biotype 692 CA "C-Terminal ASP" 8
+biotype 693 C "C-Terminal ASP" 238
+biotype 694 HN "C-Terminal ASP" 10
+biotype 695 OXT "C-Terminal ASP" 239
+biotype 696 HA "C-Terminal ASP" 12
+biotype 697 N "C-Terminal ASH (COOH)" 7
+biotype 698 CA "C-Terminal ASH (COOH)" 8
+biotype 699 C "C-Terminal ASH (COOH)" 238
+biotype 700 HN "C-Terminal ASH (COOH)" 10
+biotype 701 OXT "C-Terminal ASH (COOH)" 239
+biotype 702 HA "C-Terminal ASH (COOH)" 12
+biotype 703 N "C-Terminal ASN" 7
+biotype 704 CA "C-Terminal ASN" 8
+biotype 705 C "C-Terminal ASN" 238
+biotype 706 HN "C-Terminal ASN" 10
+biotype 707 OXT "C-Terminal ASN" 239
+biotype 708 HA "C-Terminal ASN" 12
+biotype 709 N "C-Terminal GLU" 7
+biotype 710 CA "C-Terminal GLU" 8
+biotype 711 C "C-Terminal GLU" 238
+biotype 712 HN "C-Terminal GLU" 10
+biotype 713 OXT "C-Terminal GLU" 239
+biotype 714 HA "C-Terminal GLU" 12
+biotype 715 N "C-Terminal GLH (COOH)" 7
+biotype 716 CA "C-Terminal GLH (COOH)" 8
+biotype 717 C "C-Terminal GLH (COOH)" 238
+biotype 718 HN "C-Terminal GLH (COOH)" 10
+biotype 719 OXT "C-Terminal GLH (COOH)" 239
+biotype 720 HA "C-Terminal GLH (COOH)" 12
+biotype 721 N "C-Terminal GLN" 7
+biotype 722 CA "C-Terminal GLN" 8
+biotype 723 C "C-Terminal GLN" 238
+biotype 724 HN "C-Terminal GLN" 10
+biotype 725 OXT "C-Terminal GLN" 239
+biotype 726 HA "C-Terminal GLN" 12
+biotype 727 N "C-Terminal MET" 7
+biotype 728 CA "C-Terminal MET" 8
+biotype 729 C "C-Terminal MET" 238
+biotype 730 HN "C-Terminal MET" 10
+biotype 731 OXT "C-Terminal MET" 239
+biotype 732 HA "C-Terminal MET" 12
+biotype 733 N "C-Terminal LYS" 7
+biotype 734 CA "C-Terminal LYS" 8
+biotype 735 C "C-Terminal LYS" 238
+biotype 736 HN "C-Terminal LYS" 10
+biotype 737 OXT "C-Terminal LYS" 239
+biotype 738 HA "C-Terminal LYS" 12
+biotype 739 N "C-Terminal LYD (NH2)" 7
+biotype 740 CA "C-Terminal LYD (NH2)" 8
+biotype 741 C "C-Terminal LYD (NH2)" 238
+biotype 742 HN "C-Terminal LYD (NH2)" 10
+biotype 743 OXT "C-Terminal LYD (NH2)" 239
+biotype 744 HA "C-Terminal LYD (NH2)" 12
+biotype 745 N "C-Terminal ARG" 7
+biotype 746 CA "C-Terminal ARG" 8
+biotype 747 C "C-Terminal ARG" 238
+biotype 748 HN "C-Terminal ARG" 10
+biotype 749 OXT "C-Terminal ARG" 239
+biotype 750 HA "C-Terminal ARG" 12
+biotype 751 N "C-Terminal ORN" 7
+biotype 752 CA "C-Terminal ORN" 8
+biotype 753 C "C-Terminal ORN" 238
+biotype 754 HN "C-Terminal ORN" 10
+biotype 755 OXT "C-Terminal ORN" 239
+biotype 756 HA "C-Terminal ORN" 12
+biotype 757 N "C-Terminal AIB" -1
+biotype 758 CA "C-Terminal AIB" -1
+biotype 759 C "C-Terminal AIB" -1
+biotype 760 HN "C-Terminal AIB" -1
+biotype 761 OXT "C-Terminal AIB" -1
+biotype 762 N "Deprotonated N-Terminus" 236
+biotype 763 H "Deprotonated N-Terminus" 237
+biotype 764 C "Formyl N-Terminus" -1
+biotype 765 H "Formyl N-Terminus" -1
+biotype 766 O "Formyl N-Terminus" -1
+biotype 767 CH3 "Acetyl N-Terminus" 224
+biotype 768 H "Acetyl N-Terminus" 225
+biotype 769 C "Acetyl N-Terminus" 226
+biotype 770 O "Acetyl N-Terminus" 227
+biotype 771 C "Protonated C-Terminus" 240
+biotype 772 O "Protonated C-Terminus" 241
+biotype 773 OH "Protonated C-Terminus" 242
+biotype 774 HO "Protonated C-Terminus" 243
+biotype 775 N "Amide C-Terminus" 228
+biotype 776 HN "Amide C-Terminus" 229
+biotype 777 N "N-MeAmide C-Terminus" 230
+biotype 778 HN "N-MeAmide C-Terminus" 231
+biotype 779 CH3 "N-MeAmide C-Terminus" 232
+biotype 780 H "N-MeAmide C-Terminus" 233
+biotype 1001 O5* "Adenosine" 332
+biotype 1002 C5* "Adenosine" 333
+biotype 1003 H5*1 "Adenosine" 334
+biotype 1004 H5*2 "Adenosine" 335
+biotype 1005 C4* "Adenosine" 336
+biotype 1006 H4* "Adenosine" 337
+biotype 1007 O4* "Adenosine" 338
+biotype 1008 C1* "Adenosine" 339
+biotype 1009 H1* "Adenosine" 340
+biotype 1010 C3* "Adenosine" 341
+biotype 1011 H3* "Adenosine" 342
+biotype 1012 C2* "Adenosine" 343
+biotype 1013 H2* "Adenosine" 344
+biotype 1014 O2* "Adenosine" 345
+biotype 1015 HO* "Adenosine" 346
+biotype 1016 O3* "Adenosine" 347
+biotype 1017 N9 "Adenosine" 252
+biotype 1018 C4 "Adenosine" 253
+biotype 1019 C5 "Adenosine" 254
+biotype 1020 N7 "Adenosine" 255
+biotype 1021 C8 "Adenosine" 256
+biotype 1022 N3 "Adenosine" 257
+biotype 1023 C2 "Adenosine" 258
+biotype 1024 N1 "Adenosine" 259
+biotype 1025 C6 "Adenosine" 260
+biotype 1026 H2 "Adenosine" 261
+biotype 1027 N6 "Adenosine" 262
+biotype 1028 H61 "Adenosine" 263
+biotype 1029 H62 "Adenosine" 264
+biotype 1030 H8 "Adenosine" 265
+biotype 1031 O5* "Guanosine" 332
+biotype 1032 C5* "Guanosine" 333
+biotype 1033 H5*1 "Guanosine" 334
+biotype 1034 H5*2 "Guanosine" 335
+biotype 1035 C4* "Guanosine" 336
+biotype 1036 H4* "Guanosine" 337
+biotype 1037 O4* "Guanosine" 338
+biotype 1038 C1* "Guanosine" 339
+biotype 1039 H1* "Guanosine" 340
+biotype 1040 C3* "Guanosine" 341
+biotype 1041 H3* "Guanosine" 342
+biotype 1042 C2* "Guanosine" 343
+biotype 1043 H2* "Guanosine" 344
+biotype 1044 O2* "Guanosine" 345
+biotype 1045 HO* "Guanosine" 346
+biotype 1046 O3* "Guanosine" 347
+biotype 1047 N9 "Guanosine" 278
+biotype 1048 C4 "Guanosine" 279
+biotype 1049 C5 "Guanosine" 280
+biotype 1050 N7 "Guanosine" 281
+biotype 1051 C8 "Guanosine" 282
+biotype 1052 N3 "Guanosine" 283
+biotype 1053 C2 "Guanosine" 284
+biotype 1054 N1 "Guanosine" 285
+biotype 1055 C6 "Guanosine" 286
+biotype 1056 H1 "Guanosine" 287
+biotype 1057 N2 "Guanosine" 288
+biotype 1058 H21 "Guanosine" 289
+biotype 1059 H22 "Guanosine" 290
+biotype 1060 O6 "Guanosine" 291
+biotype 1061 H8 "Guanosine" 292
+biotype 1062 O5* "Cytidine" 316
+biotype 1063 C5* "Cytidine" 317
+biotype 1064 H5*1 "Cytidine" 318
+biotype 1065 H5*2 "Cytidine" 319
+biotype 1066 C4* "Cytidine" 320
+biotype 1067 H4* "Cytidine" 321
+biotype 1068 O4* "Cytidine" 322
+biotype 1069 C1* "Cytidine" 323
+biotype 1070 H1* "Cytidine" 324
+biotype 1071 C3* "Cytidine" 325
+biotype 1072 H3* "Cytidine" 326
+biotype 1073 C2* "Cytidine" 327
+biotype 1074 H2* "Cytidine" 328
+biotype 1075 O2* "Cytidine" 329
+biotype 1076 HO* "Cytidine" 330
+biotype 1077 O3* "Cytidine" 331
+biotype 1078 N1 "Cytidine" 266
+biotype 1079 C2 "Cytidine" 267
+biotype 1080 N3 "Cytidine" 268
+biotype 1081 C4 "Cytidine" 269
+biotype 1082 C5 "Cytidine" 270
+biotype 1083 C6 "Cytidine" 271
+biotype 1084 O2 "Cytidine" 272
+biotype 1085 N4 "Cytidine" 273
+biotype 1086 H41 "Cytidine" 274
+biotype 1087 H42 "Cytidine" 275
+biotype 1088 H5 "Cytidine" 276
+biotype 1089 H6 "Cytidine" 277
+biotype 1090 O5* "Uridine" 316
+biotype 1091 C5* "Uridine" 317
+biotype 1092 H5*1 "Uridine" 318
+biotype 1093 H5*2 "Uridine" 319
+biotype 1094 C4* "Uridine" 320
+biotype 1095 H4* "Uridine" 321
+biotype 1096 O4* "Uridine" 322
+biotype 1097 C1* "Uridine" 323
+biotype 1098 H1* "Uridine" 324
+biotype 1099 C3* "Uridine" 325
+biotype 1100 H3* "Uridine" 326
+biotype 1101 C2* "Uridine" 327
+biotype 1102 H2* "Uridine" 328
+biotype 1103 O2* "Uridine" 329
+biotype 1104 HO* "Uridine" 330
+biotype 1105 O3* "Uridine" 331
+biotype 1106 N1 "Uridine" 305
+biotype 1107 C2 "Uridine" 306
+biotype 1108 N3 "Uridine" 307
+biotype 1109 C4 "Uridine" 308
+biotype 1110 C5 "Uridine" 309
+biotype 1111 C6 "Uridine" 310
+biotype 1112 O2 "Uridine" 311
+biotype 1113 H3 "Uridine" 312
+biotype 1114 O4 "Uridine" 313
+biotype 1115 H5 "Uridine" 314
+biotype 1116 H6 "Uridine" 315
+biotype 1117 O5* "Deoxyadenosine" 363
+biotype 1118 C5* "Deoxyadenosine" 364
+biotype 1119 H5*1 "Deoxyadenosine" 365
+biotype 1120 H5*2 "Deoxyadenosine" 366
+biotype 1121 C4* "Deoxyadenosine" 367
+biotype 1122 H4* "Deoxyadenosine" 368
+biotype 1123 O4* "Deoxyadenosine" 369
+biotype 1124 C1* "Deoxyadenosine" 370
+biotype 1125 H1* "Deoxyadenosine" 371
+biotype 1126 C3* "Deoxyadenosine" 372
+biotype 1127 H3* "Deoxyadenosine" 373
+biotype 1128 C2* "Deoxyadenosine" 374
+biotype 1129 H2*1 "Deoxyadenosine" 375
+biotype 1130 H2*2 "Deoxyadenosine" 376
+biotype 1131 O3* "Deoxyadenosine" 377
+biotype 1132 N9 "Deoxyadenosine" 252
+biotype 1133 C4 "Deoxyadenosine" 253
+biotype 1134 C5 "Deoxyadenosine" 254
+biotype 1135 N7 "Deoxyadenosine" 255
+biotype 1136 C8 "Deoxyadenosine" 256
+biotype 1137 N3 "Deoxyadenosine" 257
+biotype 1138 C2 "Deoxyadenosine" 258
+biotype 1139 N1 "Deoxyadenosine" 259
+biotype 1140 C6 "Deoxyadenosine" 260
+biotype 1141 H2 "Deoxyadenosine" 261
+biotype 1142 N6 "Deoxyadenosine" 262
+biotype 1143 H61 "Deoxyadenosine" 263
+biotype 1144 H62 "Deoxyadenosine" 264
+biotype 1145 H8 "Deoxyadenosine" 265
+biotype 1146 O5* "Deoxyguanosine" 363
+biotype 1147 C5* "Deoxyguanosine" 364
+biotype 1148 H5*1 "Deoxyguanosine" 365
+biotype 1149 H5*2 "Deoxyguanosine" 366
+biotype 1150 C4* "Deoxyguanosine" 367
+biotype 1151 H4* "Deoxyguanosine" 368
+biotype 1152 O4* "Deoxyguanosine" 369
+biotype 1153 C1* "Deoxyguanosine" 370
+biotype 1154 H1* "Deoxyguanosine" 371
+biotype 1155 C3* "Deoxyguanosine" 372
+biotype 1156 H3* "Deoxyguanosine" 373
+biotype 1157 C2* "Deoxyguanosine" 374
+biotype 1158 H2*1 "Deoxyguanosine" 375
+biotype 1159 H2*2 "Deoxyguanosine" 376
+biotype 1160 O3* "Deoxyguanosine" 377
+biotype 1161 N9 "Deoxyguanosine" 278
+biotype 1162 C4 "Deoxyguanosine" 279
+biotype 1163 C5 "Deoxyguanosine" 280
+biotype 1164 N7 "Deoxyguanosine" 281
+biotype 1165 C8 "Deoxyguanosine" 282
+biotype 1166 N3 "Deoxyguanosine" 283
+biotype 1167 C2 "Deoxyguanosine" 284
+biotype 1168 N1 "Deoxyguanosine" 285
+biotype 1169 C6 "Deoxyguanosine" 286
+biotype 1170 H1 "Deoxyguanosine" 287
+biotype 1171 N2 "Deoxyguanosine" 288
+biotype 1172 H21 "Deoxyguanosine" 289
+biotype 1173 H22 "Deoxyguanosine" 290
+biotype 1174 O6 "Deoxyguanosine" 291
+biotype 1175 H8 "Deoxyguanosine" 292
+biotype 1176 O5* "Deoxycytidine" 348
+biotype 1177 C5* "Deoxycytidine" 349
+biotype 1178 H5*1 "Deoxycytidine" 350
+biotype 1179 H5*2 "Deoxycytidine" 351
+biotype 1180 C4* "Deoxycytidine" 352
+biotype 1181 H4* "Deoxycytidine" 353
+biotype 1182 O4* "Deoxycytidine" 354
+biotype 1183 C1* "Deoxycytidine" 355
+biotype 1184 H1* "Deoxycytidine" 356
+biotype 1185 C3* "Deoxycytidine" 357
+biotype 1186 H3* "Deoxycytidine" 358
+biotype 1187 C2* "Deoxycytidine" 359
+biotype 1188 H2*1 "Deoxycytidine" 360
+biotype 1189 H2*2 "Deoxycytidine" 361
+biotype 1190 O3* "Deoxycytidine" 362
+biotype 1191 N1 "Deoxycytidine" 266
+biotype 1192 C2 "Deoxycytidine" 267
+biotype 1193 N3 "Deoxycytidine" 268
+biotype 1194 C4 "Deoxycytidine" 269
+biotype 1195 C5 "Deoxycytidine" 270
+biotype 1196 C6 "Deoxycytidine" 271
+biotype 1197 O2 "Deoxycytidine" 272
+biotype 1198 N4 "Deoxycytidine" 273
+biotype 1199 H41 "Deoxycytidine" 274
+biotype 1200 H42 "Deoxycytidine" 275
+biotype 1201 H5 "Deoxycytidine" 276
+biotype 1202 H6 "Deoxycytidine" 277
+biotype 1203 O5* "Deoxythymidine" 348
+biotype 1204 C5* "Deoxythymidine" 349
+biotype 1205 H5*1 "Deoxythymidine" 350
+biotype 1206 H5*2 "Deoxythymidine" 351
+biotype 1207 C4* "Deoxythymidine" 352
+biotype 1208 H4* "Deoxythymidine" 353
+biotype 1209 O4* "Deoxythymidine" 354
+biotype 1210 C1* "Deoxythymidine" 355
+biotype 1211 H1* "Deoxythymidine" 356
+biotype 1212 C3* "Deoxythymidine" 357
+biotype 1213 H3* "Deoxythymidine" 358
+biotype 1214 C2* "Deoxythymidine" 359
+biotype 1215 H2*1 "Deoxythymidine" 360
+biotype 1216 H2*2 "Deoxythymidine" 361
+biotype 1217 O3* "Deoxythymidine" 362
+biotype 1218 N1 "Deoxythymidine" 293
+biotype 1219 C2 "Deoxythymidine" 294
+biotype 1220 N3 "Deoxythymidine" 295
+biotype 1221 C4 "Deoxythymidine" 296
+biotype 1222 C5 "Deoxythymidine" 297
+biotype 1223 C6 "Deoxythymidine" 298
+biotype 1224 O2 "Deoxythymidine" 299
+biotype 1225 H3 "Deoxythymidine" 300
+biotype 1226 O4 "Deoxythymidine" 301
+biotype 1227 C7 "Deoxythymidine" 302
+biotype 1228 H7 "Deoxythymidine" 303
+biotype 1229 H6 "Deoxythymidine" 304
+biotype 1230 P "Phosphodiester RNA" 378
+biotype 1231 OP "Phosphodiester RNA" 379
+biotype 1232 O5* "5'-Hydroxyl RNA" 380
+biotype 1233 H5T "5'-Hydroxyl RNA" 381
+biotype 1234 O5* "5'-Monophosphate OS RNA" 382
+biotype 1235 P "5'-Monophosphate P RNA" 383
+biotype 1236 OP "5'-Monophosphate OP RNA" 384
+biotype 1237 O3* "3'-Hydroxyl RNA" 385
+biotype 1238 H3T "3'-Hydroxyl RNA" 386
+biotype 1239 O3* "3'-Monophosphate OS RNA" 387
+biotype 1240 P "3'-Monophosphate P RNA" 388
+biotype 1241 OP "3'-Monophosphate OP RNA" 389
+biotype 1242 P "Phosphodiester DNA" 390
+biotype 1243 OP "Phosphodiester DNA" 391
+biotype 1244 O5* "5'-Hydroxyl DNA" 392
+biotype 1245 H5T "5'-Hydroxyl DNA" 393
+biotype 1246 O5* "5'-Monophosphate OS DNA" 394
+biotype 1247 P "5'-Monophosphate P DNA" 395
+biotype 1248 OP "5'-Monophosphate OP DNA" 396
+biotype 1249 O3* "3'-Hydroxyl DNA" 397
+biotype 1250 H3T "3'-Hydroxyl DNA" 398
+biotype 1251 O3* "3'-Monophosphate OS DNA" 399
+biotype 1252 P "3'-Monophosphate P DNA" 400
+biotype 1253 OP "3'-Monophosphate OP DNA" 401
+biotype 2001 O "Water" 402
+biotype 2002 H "Water" 403
+biotype 2003 LI "Lithium Ion" 404
+biotype 2004 NA "Sodium Ion" 405
+biotype 2005 K "Potassium Ion" 406
+biotype 2006 RB "Rubidium Ion" 407
+biotype 2007 CS "Cesium Ion" 408
+biotype 2008 MG "Magnesium Ion" 410
+biotype 2009 CA "Calcium Ion" 411
+biotype 2012 F "Fluoride Ion" 413
+biotype 2013 CL "Chloride Ion" 414
+biotype 2014 BR "Bromide Ion" 415
+biotype 2015 I "Iodide Ion" 416
diff --git a/examples/amoeba/amoeba_water.key b/examples/amoeba/amoeba_water.key
new file mode 100644
index 0000000000..8222179c52
--- /dev/null
+++ b/examples/amoeba/amoeba_water.key
@@ -0,0 +1,9 @@
+parameters ./amoeba.prm
+
+digits 8
+
+cutoff 10
+taper 8
+
+polar-eps 1e-5
+usolve-diag 1.0
\ No newline at end of file
diff --git a/examples/amoeba/amoeba_water.prm b/examples/amoeba/amoeba_water.prm
new file mode 100644
index 0000000000..7e46d4dbb9
--- /dev/null
+++ b/examples/amoeba/amoeba_water.prm
@@ -0,0 +1,159 @@
+
+ ##############################
+ ## ##
+ ## Force Field Definition ##
+ ## ##
+ ##############################
+
+
+forcefield AMOEBA-WATER-2003
+
+bond-cubic -2.55
+bond-quartic 3.793125
+angle-cubic -0.014
+angle-quartic 0.000056
+angle-pentic -0.0000007
+angle-sextic 0.000000022
+opbendtype ALLINGER
+opbend-cubic -0.014
+opbend-quartic 0.000056
+opbend-pentic -0.0000007
+opbend-sextic 0.000000022
+torsionunit 0.5
+vdwtype BUFFERED-14-7
+radiusrule CUBIC-MEAN
+radiustype R-MIN
+radiussize DIAMETER
+epsilonrule HHG
+dielectric 1.0
+polarization MUTUAL
+vdw-12-scale 0.0
+vdw-13-scale 0.0
+vdw-14-scale 1.0
+vdw-15-scale 1.0
+mpole-12-scale 0.0
+mpole-13-scale 0.0
+mpole-14-scale 0.4
+#mpole-15-scale 0.8
+polar-12-scale 0.0
+polar-13-scale 0.0
+polar-14-scale 1.0
+polar-15-scale 1.0
+polar-12-intra 0.0
+polar-13-intra 0.0
+polar-14-intra 0.5
+polar-15-intra 1.0
+direct-11-scale 0.0
+direct-12-scale 1.0
+direct-13-scale 1.0
+direct-14-scale 1.0
+mutual-11-scale 1.0
+mutual-12-scale 1.0
+mutual-13-scale 1.0
+mutual-14-scale 1.0
+
+
+ #############################
+ ## ##
+ ## Literature References ##
+ ## ##
+ #############################
+
+
+P. Ren and J. W. Ponder, "A Polarizable Atomic Multipole Water Model
+for Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947
+(2003)
+
+Y. Kong, "Multipole Electrostatic Methods for Protein Modeling with
+Reaction Field Treatment", Ph.D. thesis, DBBS Program in Molecular
+Biophysics, Washington University, St. Louis, August, 1997 [available
+online from http://dasher.wustl.edu/ponder/]
+
+alternative valence parameters to match symmetric and antisymmetric
+stretch frequencies by David Semrouni, Ecole Polytechnique, Paris
+
+
+ #############################
+ ## ##
+ ## Atom Type Definitions ##
+ ## ##
+ #############################
+
+
+atom 1 1 O "AMOEBA Water O" 8 15.995 2
+atom 2 2 H "AMOEBA Water H" 1 1.008 1
+
+
+ ################################
+ ## ##
+ ## Van der Waals Parameters ##
+ ## ##
+ ################################
+
+
+vdw 1 3.4050 0.1100
+vdw 2 2.6550 0.0135 0.910
+
+
+ ##################################
+ ## ##
+ ## Bond Stretching Parameters ##
+ ## ##
+ ##################################
+
+
+#bond 1 2 529.60 0.9572 !! original AMOEBA water
+bond 1 2 556.85 0.9572
+
+
+ ################################
+ ## ##
+ ## Angle Bending Parameters ##
+ ## ##
+ ################################
+
+
+#angle 2 1 2 34.05 108.50 !! original AMOEBA water
+angle 2 1 2 48.70 108.50
+
+
+ ###############################
+ ## ##
+ ## Urey-Bradley Parameters ##
+ ## ##
+ ###############################
+
+
+#ureybrad 2 1 2 38.25 1.5537 !! original AMOEBA water
+ureybrad 2 1 2 -7.60 1.5537
+
+
+ ###################################
+ ## ##
+ ## Atomic Multipole Parameters ##
+ ## ##
+ ###################################
+
+
+multipole 1 -2 -2 -0.51966
+ 0.00000 0.00000 0.14279
+ 0.37928
+ 0.00000 -0.41809
+ 0.00000 0.00000 0.03881
+
+multipole 2 1 2 0.25983
+ -0.03859 0.00000 -0.05818
+ -0.03673
+ 0.00000 -0.10739
+ -0.00203 0.00000 0.14412
+
+
+ ########################################
+ ## ##
+ ## Dipole Polarizability Parameters ##
+ ## ##
+ ########################################
+
+
+polarize 1 0.837 0.390 2
+polarize 2 0.496 0.390 1
diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
new file mode 100644
index 0000000000..d784798328
--- /dev/null
+++ b/examples/amoeba/data.ubiquitin
@@ -0,0 +1,31673 @@
+LAMMPS data file created from Tinker ubiquitin2.xyz and amoeba_ubiquitin2.prm files
+
+9737 atoms
+6908 bonds
+5094 angles
+6 atom types
+48 bond types
+111 angle types
+0 54.99 xlo xhi
+0 41.91 ylo yhi
+0 41.91 zlo zhi
+
+Masses
+
+1 14.003
+2 12.0
+3 15.995
+4 1.008
+5 31.972
+6 15.999
+
+Atoms
+
+1 1 1 0 9.963103 5.604761 0.008413
+2 1 2 0 9.595854 5.616857 -1.387669
+3 1 2 0 8.190092 6.079015 -1.537478
+4 1 3 0 7.228002 5.276741 -1.343729
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+Bond Coeffs
+
+1 1.448 381.3 -972.315 1446.3185625
+2 1.015 461.9 -1177.845 1752.0444375
+3 1.509 345.0 -879.75 1308.628125
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+11 1.437 375.0 -956.25 1422.421875
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+15 1.499 453.2 -1155.66 1719.04425
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+
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diff --git a/examples/amoeba/data.water_box b/examples/amoeba/data.water_box
new file mode 100644
index 0000000000..9881b4bce2
--- /dev/null
+++ b/examples/amoeba/data.water_box
@@ -0,0 +1,1980 @@
+LAMMPS data file created from Tinker watersmall.xyz and amoeba_watersmall.prm files
+
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+415 1
+416 2
+417 2
+418 1
+419 2
+420 2
+421 1
+422 2
+423 2
+424 1
+425 2
+426 2
+427 1
+428 2
+429 2
+430 1
+431 2
+432 2
+433 1
+434 2
+435 2
+436 1
+437 2
+438 2
+439 1
+440 2
+441 2
+442 1
+443 2
+444 2
+445 1
+446 2
+447 2
+448 1
+449 2
+450 2
+451 1
+452 2
+453 2
+454 1
+455 2
+456 2
+457 1
+458 2
+459 2
+460 1
+461 2
+462 2
+463 1
+464 2
+465 2
+466 1
+467 2
+468 2
+469 1
+470 2
+471 2
+472 1
+473 2
+474 2
+475 1
+476 2
+477 2
+478 1
+479 2
+480 2
+481 1
+482 2
+483 2
+484 1
+485 2
+486 2
+487 1
+488 2
+489 2
+490 1
+491 2
+492 2
+493 1
+494 2
+495 2
+496 1
+497 2
+498 2
+499 1
+500 2
+501 2
+502 1
+503 2
+504 2
+505 1
+506 2
+507 2
+508 1
+509 2
+510 2
+511 1
+512 2
+513 2
+514 1
+515 2
+516 2
+517 1
+518 2
+519 2
+520 1
+521 2
+522 2
+523 1
+524 2
+525 2
+526 1
+527 2
+528 2
+529 1
+530 2
+531 2
+532 1
+533 2
+534 2
+535 1
+536 2
+537 2
+538 1
+539 2
+540 2
+541 1
+542 2
+543 2
+544 1
+545 2
+546 2
+547 1
+548 2
+549 2
+550 1
+551 2
+552 2
+553 1
+554 2
+555 2
+556 1
+557 2
+558 2
+559 1
+560 2
+561 2
+562 1
+563 2
+564 2
+565 1
+566 2
+567 2
+568 1
+569 2
+570 2
+571 1
+572 2
+573 2
+574 1
+575 2
+576 2
+577 1
+578 2
+579 2
+580 1
+581 2
+582 2
+583 1
+584 2
+585 2
+586 1
+587 2
+588 2
+589 1
+590 2
+591 2
+592 1
+593 2
+594 2
+595 1
+596 2
+597 2
+598 1
+599 2
+600 2
+601 1
+602 2
+603 2
+604 1
+605 2
+606 2
+607 1
+608 2
+609 2
+610 1
+611 2
+612 2
+613 1
+614 2
+615 2
+616 1
+617 2
+618 2
+619 1
+620 2
+621 2
+622 1
+623 2
+624 2
+625 1
+626 2
+627 2
+628 1
+629 2
+630 2
+631 1
+632 2
+633 2
+634 1
+635 2
+636 2
+637 1
+638 2
+639 2
+640 1
+641 2
+642 2
+643 1
+644 2
+645 2
+646 1
+647 2
+648 2
diff --git a/examples/amoeba/data.water_dimer.amoeba b/examples/amoeba/data.water_dimer.amoeba
new file mode 100644
index 0000000000..591d081268
--- /dev/null
+++ b/examples/amoeba/data.water_dimer.amoeba
@@ -0,0 +1,54 @@
+LAMMPS data file created from Tinker water_dimer.xyz and water03.prm files
+
+6 atoms
+4 bonds
+2 angles
+2 atom types
+1 bond types
+1 angle types
+-1.463996 0.933234 xlo xhi
+-0.756549 0.75612 ylo yhi
+-0.009705 2.935934 zlo zhi
+
+Masses
+
+1 15.995
+2 1.008
+
+Atoms
+
+1 1 1 0 -0.024616 -0.001154 -0.003748
+2 1 2 0 -0.244211 -0.000666 0.933978
+3 1 2 0 0.932234 -0.000406 -0.008705
+4 2 1 0 -0.892721 0.000120 2.773674
+5 2 2 0 -1.462996 0.755120 2.933870
+6 2 2 0 -1.461809 -0.755549 2.934934
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+
+Bond Coeffs
+
+1 556.85 0.9572
+
+Angle Coeffs
+
+1 48.70 108.50
+
+Tinker Types
+
+1 1 1
+2 2 1
+3 2 1
+4 1 2
+5 2 2
+6 2 2
diff --git a/examples/amoeba/data.water_dimer.hippo b/examples/amoeba/data.water_dimer.hippo
new file mode 100644
index 0000000000..875c90bc55
--- /dev/null
+++ b/examples/amoeba/data.water_dimer.hippo
@@ -0,0 +1,54 @@
+LAMMPS data file created from Tinker water_dimer.xyz and water19.prm files
+
+6 atoms
+4 bonds
+2 angles
+2 atom types
+1 bond types
+1 angle types
+-1.463996 0.933234 xlo xhi
+-0.756549 0.75612 ylo yhi
+-0.009705 2.935934 zlo zhi
+
+Masses
+
+1 15.999
+2 1.008
+
+Atoms
+
+1 1 1 0 -0.024616 -0.001154 -0.003748
+2 1 2 0 -0.244211 -0.000666 0.933978
+3 1 2 0 0.932234 -0.000406 -0.008705
+4 2 1 0 -0.892721 0.000120 2.773674
+5 2 2 0 -1.462996 0.755120 2.933870
+6 2 2 0 -1.461809 -0.755549 2.934934
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+
+Bond Coeffs
+
+1 556.85 0.9572
+
+Angle Coeffs
+
+1 48.70 107.70
+
+Tinker Types
+
+1 1 1
+2 2 1
+3 2 1
+4 1 2
+5 2 2
+6 2 2
diff --git a/examples/amoeba/data.water_hexamer.amoeba b/examples/amoeba/data.water_hexamer.amoeba
new file mode 100644
index 0000000000..c20f81e3ed
--- /dev/null
+++ b/examples/amoeba/data.water_hexamer.amoeba
@@ -0,0 +1,90 @@
+LAMMPS data file created from Tinker water_hexamer.xyz and water03.prm files
+
+18 atoms
+12 bonds
+6 angles
+2 atom types
+1 bond types
+1 angle types
+-2.517835 2.675716 xlo xhi
+-1.523041 2.01883 ylo yhi
+-1.734766 2.220847 zlo zhi
+
+Masses
+
+1 15.995
+2 1.008
+
+Atoms
+
+1 1 1 0 -1.502169 -0.191359 1.434927
+2 1 2 0 -0.601054 -0.596972 1.553718
+3 1 2 0 -2.006698 -0.422327 2.219847
+4 2 1 0 -1.744575 -0.382348 -1.309144
+5 2 2 0 -1.888941 -0.479653 -0.347624
+6 2 2 0 -2.516835 -0.766765 -1.733766
+7 3 1 0 -0.560409 2.017830 -0.121984
+8 3 2 0 -0.947720 1.533567 0.625228
+9 3 2 0 -0.989831 1.592736 -0.877419
+10 4 1 0 0.964803 -1.165765 1.439987
+11 4 2 0 0.979557 -1.522041 0.527833
+12 4 2 0 1.542224 -0.393692 1.344373
+13 5 1 0 0.974705 -1.401503 -1.335970
+14 5 2 0 0.065161 -1.118951 -1.522886
+15 5 2 0 1.470709 -0.570933 -1.277710
+16 6 1 0 2.002280 1.057824 -0.124502
+17 6 2 0 1.141637 1.532266 -0.140121
+18 6 2 0 2.674716 1.735342 -0.237995
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+5 1 7 8
+6 1 7 9
+7 1 10 11
+8 1 10 12
+9 1 13 14
+10 1 13 15
+11 1 16 17
+12 1 16 18
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+
+Bond Coeffs
+
+1 556.85 0.9572
+
+Angle Coeffs
+
+1 48.70 108.50
+
+Tinker Types
+
+1 1 1
+2 2 1
+3 2 1
+4 1 2
+5 2 2
+6 2 2
+7 1 3
+8 2 3
+9 2 3
+10 1 4
+11 2 4
+12 2 4
+13 1 5
+14 2 5
+15 2 5
+16 1 6
+17 2 6
+18 2 6
diff --git a/examples/amoeba/data.water_hexamer.hippo b/examples/amoeba/data.water_hexamer.hippo
new file mode 100644
index 0000000000..d83df2122a
--- /dev/null
+++ b/examples/amoeba/data.water_hexamer.hippo
@@ -0,0 +1,90 @@
+LAMMPS data file created from Tinker water_hexamer.xyz and water19.prm files
+
+18 atoms
+12 bonds
+6 angles
+2 atom types
+1 bond types
+1 angle types
+-2.517835 2.675716 xlo xhi
+-1.523041 2.01883 ylo yhi
+-1.734766 2.220847 zlo zhi
+
+Masses
+
+1 15.999
+2 1.008
+
+Atoms
+
+1 1 1 0 -1.502169 -0.191359 1.434927
+2 1 2 0 -0.601054 -0.596972 1.553718
+3 1 2 0 -2.006698 -0.422327 2.219847
+4 2 1 0 -1.744575 -0.382348 -1.309144
+5 2 2 0 -1.888941 -0.479653 -0.347624
+6 2 2 0 -2.516835 -0.766765 -1.733766
+7 3 1 0 -0.560409 2.017830 -0.121984
+8 3 2 0 -0.947720 1.533567 0.625228
+9 3 2 0 -0.989831 1.592736 -0.877419
+10 4 1 0 0.964803 -1.165765 1.439987
+11 4 2 0 0.979557 -1.522041 0.527833
+12 4 2 0 1.542224 -0.393692 1.344373
+13 5 1 0 0.974705 -1.401503 -1.335970
+14 5 2 0 0.065161 -1.118951 -1.522886
+15 5 2 0 1.470709 -0.570933 -1.277710
+16 6 1 0 2.002280 1.057824 -0.124502
+17 6 2 0 1.141637 1.532266 -0.140121
+18 6 2 0 2.674716 1.735342 -0.237995
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+5 1 7 8
+6 1 7 9
+7 1 10 11
+8 1 10 12
+9 1 13 14
+10 1 13 15
+11 1 16 17
+12 1 16 18
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+
+Bond Coeffs
+
+1 556.85 0.9572
+
+Angle Coeffs
+
+1 48.70 107.70
+
+Tinker Types
+
+1 1 1
+2 2 1
+3 2 1
+4 1 2
+5 2 2
+6 2 2
+7 1 3
+8 2 3
+9 2 3
+10 1 4
+11 2 4
+12 2 4
+13 1 5
+14 2 5
+15 2 5
+16 1 6
+17 2 6
+18 2 6
diff --git a/examples/amoeba/hippo_water.key b/examples/amoeba/hippo_water.key
new file mode 100644
index 0000000000..a61b83875b
--- /dev/null
+++ b/examples/amoeba/hippo_water.key
@@ -0,0 +1,9 @@
+parameters ./hippo.prm
+
+digits 8
+
+cutoff 10
+taper 8
+
+polar-eps 1e-5
+usolve-diag 1.0
\ No newline at end of file
diff --git a/examples/amoeba/hippo_water.prm b/examples/amoeba/hippo_water.prm
new file mode 100644
index 0000000000..4962dc1758
--- /dev/null
+++ b/examples/amoeba/hippo_water.prm
@@ -0,0 +1,319 @@
+
+ ##############################
+ ## ##
+ ## Force Field Definition ##
+ ## ##
+ ##############################
+
+
+forcefield HIPPO-WATER-2019
+
+bond-cubic -2.55
+bond-quartic 3.793125
+angle-cubic -0.014
+angle-quartic 0.000056
+angle-pentic -0.0000007
+angle-sextic 0.000000022
+opbendtype ALLINGER
+opbend-cubic -0.014
+opbend-quartic 0.000056
+opbend-pentic -0.0000007
+opbend-sextic 0.000000022
+torsionunit 0.5
+dielectric 1.0
+polarization MUTUAL
+rep-12-scale 0.0
+rep-13-scale 0.0
+rep-14-scale 1.0
+rep-15-scale 1.0
+disp-12-scale 0.0
+disp-13-scale 0.0
+disp-14-scale 0.4
+#disp-15-scale 0.8
+mpole-12-scale 0.0
+mpole-13-scale 0.0
+mpole-14-scale 0.4
+#mpole-15-scale 0.8
+polar-12-scale 0.0
+polar-13-scale 0.0
+polar-14-scale 1.0
+polar-15-scale 1.0
+polar-12-intra 0.0
+polar-13-intra 0.0
+polar-14-intra 0.5
+polar-15-intra 1.0
+direct-11-scale 0.0
+direct-12-scale 1.0
+direct-13-scale 1.0
+direct-14-scale 1.0
+mutual-11-scale 1.0
+mutual-12-scale 1.0
+mutual-13-scale 1.0
+mutual-14-scale 1.0
+induce-12-scale 0.2
+induce-13-scale 1.0
+induce-14-scale 1.0
+induce-15-scale 1.0
+
+
+ #############################
+ ## ##
+ ## Literature References ##
+ ## ##
+ #############################
+
+
+This is a preliminary parameter set for water based on the HIPPO
+(Hydrogen-like Intermolecular Polarizable Potential) force field.
+It uses terms describing charge penetration, damped dispersion, and
+anisotropic repulsion as per the papers below. The parameters are as
+of 13 May 2019 and are from Roseane dos Reis Silva and Josh Rackers
+in the Ponder lab at Washington University. These parameter values
+are under development and are subject to change.
+
+J. A. Rackers, Q. Wang, C. Liu, J.-P. Piquemal, P. Ren and J. W. Ponder,
+An Optimized Charge Penetration Model for Use with the AMOEBA Force Field,
+Physical Chemistry Chemical Physics, 19, 276-291 (2017)
+
+J. A. Rackers, C. Liu, P. Ren and J. W. Ponder, A Physically Grounded
+Damped Dispersion Model with Particle Mesh Ewald Summation, Journal
+of Chemical Physics, 149, 084115 (2018)
+
+J. A. Rackers and J. W. Ponder, Classical Pauli Repulsion: An Anisotropic,
+Atomic Multipole Model, Journal of Chemical Physics, 150, 084104 (2019)
+
+
+ #############################
+ ## ##
+ ## Atom Type Definitions ##
+ ## ##
+ #############################
+
+
+atom 1 1 O "HIPPO Water O" 8 15.999 2
+atom 2 2 H "HIPPO Water H" 1 1.008 1
+
+
+ ##################################
+ ## ##
+ ## Bond Stretching Parameters ##
+ ## ##
+ ##################################
+
+
+bond 1 2 556.85 0.9572 !! all
+
+
+ ################################
+ ## ##
+ ## Angle Bending Parameters ##
+ ## ##
+ ################################
+
+
+#angle 2 1 2 48.70 108.50 !! orig
+#angle 2 1 2 48.70 107.70 !! 13
+#angle 2 1 2 48.70 107.70 !! 12
+#angle 2 1 2 48.70 107.70 !! 16t-i2
+#angle 2 1 2 48.70 107.70 !! 16t-i6
+#angle 2 1 2 48.70 107.70 !! 17t-i3
+angle 2 1 2 48.70 107.70 !! 17t-i6
+
+
+ ##################################
+ ## ##
+ ## Pauli Repulsion Parameters ##
+ ## ##
+ ##################################
+
+
+#repulsion 1 2.8478 4.6069 3.3353 !! orig
+#repulsion 2 2.0560 4.8356 0.7423 !! orig
+#repulsion 1 2.7716 4.4097 3.3789 !! 13
+#repulsion 2 2.0410 4.8567 0.6592 !! 13
+#repulsion 1 2.7875 4.4310 3.3914 !! 12
+#repulsion 2 2.0510 4.8314 0.6557 !! 12
+#repulsion 1 2.8604 4.5590 3.3554 !! t16-i2
+#repulsion 2 2.0508 4.8497 0.7264 !! t16-i2
+#repulsion 1 2.8618 4.4770 3.3790 !! t16-i6
+#repulsion 2 2.0658 4.9052 0.6831 !! t16-i6
+#repulsion 1 2.8644 4.4964 3.3594 !! t17-i3
+#repulsion 2 2.0605 4.8965 0.6958 !! t17-i3
+repulsion 1 2.8758 4.4394 3.3883 !! t17-i6
+repulsion 2 2.0610 4.9367 0.6505 !! t17-i6
+
+
+ #############################
+ ## ##
+ ## Dispersion Parameters ##
+ ## ##
+ #############################
+
+
+#dispersion 1 16.4682 4.4288 !! orig
+#dispersion 2 2.9470 4.9751 !! orig
+#dispersion 1 17.0790 4.3977 !! 13
+#dispersion 2 4.2262 4.9255 !! 13
+#dispersion 1 17.0607 4.3872 !! 12
+#dispersion 2 4.2382 4.9542 !! 12
+#dispersion 1 16.6803 4.4470 !! t16-i2
+#dispersion 2 3.4415 4.9267 !! t16-i2
+#dispersion 1 16.7807 4.4427 !! t16-i6
+#dispersion 2 3.8508 4.9261 !! t16-i6
+#dispersion 1 16.6579 4.2763 !! t17-i3
+#dispersion 2 3.2999 4.9597 !! t17-i3
+dispersion 1 16.7190 4.3418 !! t17-i6
+dispersion 2 3.4239 4.9577 !! t17-i6
+
+
+ ###################################
+ ## ##
+ ## Atomic Multipole Parameters ##
+ ## ##
+ ###################################
+
+
+!! orig
+#multipole 1 -2 -2 -0.38280
+ 0.00000 0.00000 0.05477
+ 0.69866
+ 0.00000 -0.60471
+ 0.00000 0.00000 -0.09395
+#multipole 2 1 2 0.19140
+ 0.00000 0.00000 -0.20097
+ 0.03881
+ 0.00000 0.02214
+ 0.00000 0.00000 -0.06095
+!! 13
+#multipole 1 -2 -2 -0.38296
+ 0.00000 0.00000 0.05086
+ 0.70053
+ 0.00000 -0.61138
+ 0.00000 0.00000 -0.08915
+#multipole 2 1 2 0.19148
+ 0.00000 0.00000 -0.20142
+ 0.06672
+ 0.00000 0.04168
+ 0.01245 0.00000 -0.10840
+!! 12
+#multipole 1 -2 -2 -0.38468
+ 0.00000 0.00000 0.05069
+ 0.70076
+ 0.00000 -0.61593
+ 0.00000 0.00000 -0.08483
+#multipole 2 1 2 0.19234
+ 0.00000 0.00000 -0.20236
+ 0.06136
+ 0.00000 0.04166
+ 0.00591 0.00000 -0.10302
+!! t16-i2
+#multipole 1 -2 -2 -0.38236
+ 0.00000 0.00000 0.05488
+ 0.69693
+ 0.00000 -0.60514
+ 0.00000 0.00000 -0.09179
+#multipole 2 1 2 0.19118
+ 0.00000 0.00000 -0.20081
+ 0.04614
+ 0.00000 0.02258
+ 0.00000 0.00000 -0.07172
+!! t16-i6
+#multipole 1 -2 -2 -0.37854
+ 0.00000 0.00000 0.05439
+ 0.68442
+ 0.00000 -0.61857
+ 0.00000 0.00000 -0.06585
+#multipole 2 1 2 0.18927
+ 0.00000 0.00000 -0.19918
+ 0.05839
+ 0.00000 0.03699
+ 0.00683 0.00000 -0.09538
+!! t17-i3
+#multipole 1 -2 -2 -0.37944
+ 0.00000 0.00000 0.05496
+ 0.69091
+ 0.00000 -0.60566
+ 0.00000 0.00000 -0.08525
+#multipole 2 1 2 0.18972
+ 0.00000 0.00000 -0.20057
+ 0.05030
+ 0.00000 0.03290
+ 0.00187 0.00000 -0.08320
+!! t17-i6
+multipole 1 -2 -2 -0.37724
+ 0.00000 0.00000 0.05410
+ 0.68565
+ 0.00000 -0.60559
+ 0.00000 0.00000 -0.08006
+multipole 2 1 2 0.18862
+ 0.00000 0.00000 -0.19902
+ 0.06206
+ 0.00000 0.04341
+ 0.00709 0.00000 -0.10547
+
+
+ #####################################
+ ## ##
+ ## Charge Penetration Parameters ##
+ ## ##
+ #####################################
+
+
+#chgpen 1 6.0000 4.4288 !! orig
+#chgpen 2 1.0000 4.9751 !! orig
+#chgpen 1 6.0000 4.3977 !! 13
+#chgpen 2 1.0000 4.9255 !! 13
+#chgpen 1 6.0000 4.3872 !! 12
+#chgpen 2 1.0000 4.9542 !! 12
+#chgpen 1 6.0000 4.4470 !! t16-i2
+#chgpen 2 1.0000 4.9767 !! t16-i2
+#chgpen 1 6.0000 4.4427 !! t16-i6
+#chgpen 2 1.0000 4.9261 !! t16-i6
+#chgpen 1 6.0000 4.3763 !! t17-i3
+#chgpen 2 1.0000 4.9597 !! t17-i3
+chgpen 1 6.0000 4.3418 !! t17-i6
+chgpen 2 1.0000 4.9577 !! t17-i6
+
+
+ ########################################
+ ## ##
+ ## Dipole Polarizability Parameters ##
+ ## ##
+ ########################################
+
+
+#polarize 1 0.7482 2 !! orig
+#polarize 2 0.3703 1 !! orig
+#polarize 1 0.7448 2 !! 13
+#polarize 2 0.3897 1 !! 13
+#polarize 1 0.7442 2 !! 12
+#polarize 2 0.3874 1 !! 12
+#polarize 1 0.7499 2 !! t16-i2
+#polarize 2 0.3706 1 !! t16-i2
+#polarize 1 0.7403 2 !! t16-i6
+#polarize 2 0.3774 1 !! t16-i6
+#polarize 1 0.7416 2 !! t17-i3
+#polarize 2 0.3670 1 !! t17-i3
+polarize 1 0.7332 2 !! t17-i6
+polarize 2 0.3691 1 !! t17-i6
+
+
+ ##################################
+ ## ##
+ ## Charge Transfer Parameters ##
+ ## ##
+ ##################################
+
+
+#chgtrn 1 3.5788 0.0000 !! orig
+#chgtrn 2 0.0000 3.3292 !1 orig
+#chgtrn 1 3.5856 0.0000 !! 13
+#chgtrn 2 0.0000 3.3482 !! 13
+#chgtrn 1 3.5867 0.0000 !! t16-i2
+#chgtrn 2 0.0000 3.3105 !! t16-i2
+#chgtrn 1 3.5812 0.0000 !! t16-i6
+#chgtrn 2 0.0000 3.2909 !! t16-i6
+#chgtrn 1 3.5762 0.0000 !! t17-i3
+#chgtrn 2 0.0000 3.2881 !! t17-i3
+chgtrn 1 3.5551 0.0000 !! t17-i6
+chgtrn 2 0.0000 3.2812 !! t17-i6
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
new file mode 100644
index 0000000000..7f61edabab
--- /dev/null
+++ b/examples/amoeba/in.ubiquitin
@@ -0,0 +1,105 @@
+# default cmd-line variable settings
+
+variable a index ""
+variable diff index 0
+
+units real
+boundary p p p
+atom_modify sort 0 0.0
+comm_modify cutoff 5.0
+
+atom_style amoeba
+special_bonds lj/coul 0.5 0.5 0.5 one/five yes
+
+bond_style class2
+angle_style amoeba
+#dihedral_style nharmonic
+dihedral_style none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix amtype all property/atom i_amtype ghost yes
+fix extra all property/atom &
+ i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix extra2 all property/atom i_polaxe
+
+read_data data.${struc}.angles fix amtype NULL "Tinker Types"
+#read_data data.watersmall fix amtype NULL "Tinker Types"
+#read_data data.water_hexamer fix amtype NULL "Tinker Types"
+
+# insure all 1-2,1-3,1-4,1-5 are in Tinker neigh list
+
+special_bonds lj/coul 0.5 0.5 0.5 one/five yes
+
+# force field terms
+# depends on 2 command-line variables
+# ff = amoeba or hippo, a = args for pair_style
+
+if "${ff} == amoeba" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba.prm amoeba.key"
+
+if "${ff} == hippo" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo.prm hippo.key"
+
+if "${ff} == amoeba_direct" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba_direct.prm amoeba_direct.key"
+
+if "${ff} == hippo_direct" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo_direct.prm hippo_direct.key"
+
+if "${ff} == amoeba_opt" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba.prm amoeba_opt.key"
+
+if "${ff} == hippo_opt" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo.prm hippo_opt.key"
+
+# optional turn off angle and dihedral
+
+#angle_style none
+dihedral_style none
+
+# numeric difference of forces
+
+#compute nd all pe
+#fix nd all numdiff ${diff} 1.0e-5 nd
+#variable dx atom abs(fx+f_nd[1])
+#variable dy atom abs(fy+f_nd[2])
+#variable dz atom abs(fz+f_nd[3])
+#compute rd all reduce max v_dx v_dy v_dz
+
+# setup force components this way so can dump them
+
+fix fhal all store/state 0 fx fy fz
+fix frepulse all store/state 0 fx fy fz
+fix fdisp all store/state 0 fx fy fz
+fix fpolar all store/state 0 fx fy fz
+fix fmpole all store/state 0 fx fy fz
+fix fqxfer all store/state 0 fx fy fz
+
+dump 1 all custom 1 ${dumpfile} id type x y z fx fy fz &
+# f_fhal[1] f_fhal[2] f_fhal[3] &
+# f_fdisp[1] f_fdisp[2] f_fdisp[3] &
+# f_frepulse[1] f_frepulse[2] f_frepulse[3] &
+# f_fpolar[1] f_fpolar[2] f_fpolar[3] &
+# f_fmpole[1] f_fmpole[2] f_fmpole[3] &
+# f_fqxfer[1] f_fqxfer[2] f_fqxfer[3]
+# f_nd[1] f_nd[2] f_nd[3]
+
+dump_modify 1 format float "%20.16g" sort id
+
+compute virial all pressure NULL virial
+
+# thermo output
+
+thermo_style custom step temp epair ebond eangle edihed eimp emol etotal press c_virial[*] #c_rd[*]
+thermo_modify format float "%20.16g"
+
+# 0-step run
+
+run 0
diff --git a/examples/amoeba/in.water_box b/examples/amoeba/in.water_box
new file mode 100644
index 0000000000..7175ec6750
--- /dev/null
+++ b/examples/amoeba/in.water_box
@@ -0,0 +1,106 @@
+# test of HIPPO water dimer system
+
+# default cmd-line variable settings
+
+variable a index ""
+variable diff index 0
+
+units real
+atom_style full
+boundary p p p
+atom_modify sort 0 0.0
+
+atom_style amoeba
+special_bonds lj/coul 0.5 0.5 0.5 one/five yes
+
+bond_style class2
+angle_style amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix amtype all property/atom i_amtype ghost yes
+fix extra all property/atom &
+ i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix extra2 all property/atom i_polaxe
+
+read_data data.${struc}.angles fix amtype NULL "Tinker Types"
+#read_data data.watersmall fix amtype NULL "Tinker Types"
+#read_data data.water_hexamer fix amtype NULL "Tinker Types"
+
+# insure all 1-2,1-3,1-4 are in Tinker neigh list
+
+special_bonds lj/coul 0.5 0.5 0.5
+
+# force field terms
+# depends on 2 command-line variables
+# ff = amoeba or hippo, a = args for pair_style
+
+if "${ff} == amoeba" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba.prm amoeba.key"
+
+if "${ff} == hippo" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo.prm hippo.key"
+
+if "${ff} == amoeba_direct" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba_direct.prm amoeba_direct.key"
+
+if "${ff} == hippo_direct" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo_direct.prm hippo_direct.key"
+
+if "${ff} == amoeba_opt" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba.prm amoeba_opt.key"
+
+if "${ff} == hippo_opt" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo.prm hippo_opt.key"
+
+
+# turn off bond/angle interactions for now
+
+#bond_style none
+#angle_style none
+
+# numeric difference of forces
+
+#compute nd all pe
+#fix nd all numdiff ${diff} 1.0e-5 nd
+#variable dx atom abs(fx+f_nd[1])
+#variable dy atom abs(fy+f_nd[2])
+#variable dz atom abs(fz+f_nd[3])
+#compute rd all reduce max v_dx v_dy v_dz
+
+# setup force components this way so can dump them
+
+fix fhal all store/state 0 fx fy fz
+fix frepulse all store/state 0 fx fy fz
+fix fdisp all store/state 0 fx fy fz
+fix fpolar all store/state 0 fx fy fz
+fix fmpole all store/state 0 fx fy fz
+fix fqxfer all store/state 0 fx fy fz
+
+dump 1 all custom 1 ${dumpfile} id type x y z fx fy fz &
+# f_fhal[1] f_fhal[2] f_fhal[3] &
+# f_fdisp[1] f_fdisp[2] f_fdisp[3] &
+# f_frepulse[1] f_frepulse[2] f_frepulse[3] &
+# f_fpolar[1] f_fpolar[2] f_fpolar[3] &
+# f_fmpole[1] f_fmpole[2] f_fmpole[3] &
+# f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] &
+# f_nd[1] f_nd[2] f_nd[3]
+
+dump_modify 1 format float "%15.10g" sort id
+
+compute virial all pressure NULL virial
+
+# thermo output
+
+thermo_style custom step temp epair ebond eanble etotal press c_virial[*] #c_rd[*]
+thermo_modify format float "%15.10g"
+
+# 0-step run
+
+run 0
diff --git a/examples/amoeba/in.water_dimer b/examples/amoeba/in.water_dimer
new file mode 100644
index 0000000000..30b5dc71b2
--- /dev/null
+++ b/examples/amoeba/in.water_dimer
@@ -0,0 +1,104 @@
+# test of HIPPO water dimer system
+
+# default cmd-line variable settings
+
+variable a index ""
+variable diff index 0
+
+units real
+atom_style full
+boundary s s s
+
+atom_style amoeba
+special_bonds lj/coul 0.5 0.5 0.5 one/five yes
+
+bond_style class2
+angle_style amoeba
+dihedral_style none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix amtype all property/atom i_amtype ghost yes
+fix extra all property/atom &
+ i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix extra2 all property/atom i_polaxe
+
+read_data data.${struc}.bonds fix amtype NULL "Tinker Types"
+#read_data data.watersmall fix amtype NULL "Tinker Types"
+#read_data data.water_hexamer fix amtype NULL "Tinker Types"
+
+# insure all 1-2,1-3,1-4 are in Tinker neigh list
+
+special_bonds lj/coul 0.5 0.5 0.5
+
+# force field terms
+# depends on 2 command-line variables
+# ff = amoeba or hippo, a = args for pair_style
+
+if "${ff} == amoeba" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba.prm amoeba.key"
+
+if "${ff} == hippo" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo.prm hippo.key"
+
+if "${ff} == amoeba_direct" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba_direct.prm amoeba_direct.key"
+
+if "${ff} == hippo_direct" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo_direct.prm hippo_direct.key"
+
+if "${ff} == amoeba_opt" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba.prm amoeba_opt.key"
+
+if "${ff} == hippo_opt" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo.prm hippo_opt.key"
+
+
+# turn off bond/angle interactions for now
+
+#bond_style none
+#angle_style none
+
+# numeric difference of forces
+
+#compute nd all pe
+#fix nd all numdiff ${diff} 1.0e-5 nd
+#variable dx atom abs(fx+f_nd[1])
+#variable dy atom abs(fy+f_nd[2])
+#variable dz atom abs(fz+f_nd[3])
+#compute rd all reduce max v_dx v_dy v_dz
+
+# setup force components this way so can dump them
+
+fix fhal all store/state 0 fx fy fz
+fix frepulse all store/state 0 fx fy fz
+fix fdisp all store/state 0 fx fy fz
+fix fpolar all store/state 0 fx fy fz
+fix fmpole all store/state 0 fx fy fz
+fix fqxfer all store/state 0 fx fy fz
+
+dump 1 all custom 1 ${dumpfile} id type fx fy fz &
+# f_fhal[1] f_fhal[2] f_fhal[3] &
+# f_fdisp[1] f_fdisp[2] f_fdisp[3] &
+# f_frepulse[1] f_frepulse[2] f_frepulse[3] &
+# f_fpolar[1] f_fpolar[2] f_fpolar[3] &
+# f_fmpole[1] f_fmpole[2] f_fmpole[3] &
+# f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] &
+# f_nd[1] f_nd[2] f_nd[3]
+
+dump_modify 1 format float "%15.10g" sort id
+
+# thermo output
+
+thermo_style custom step temp epair ebond eangle etotal press #c_rd[*]
+thermo_modify format float "%15.10g"
+
+# 0-step run
+
+run 0
diff --git a/examples/amoeba/in.water_hexamer b/examples/amoeba/in.water_hexamer
new file mode 100644
index 0000000000..580b8a6849
--- /dev/null
+++ b/examples/amoeba/in.water_hexamer
@@ -0,0 +1,103 @@
+# test of HIPPO water dimer system
+
+# default cmd-line variable settings
+
+variable a index ""
+variable diff index 0
+
+units real
+atom_style full
+boundary s s s
+
+atom_style amoeba
+special_bonds lj/coul 0.5 0.5 0.5 one/five yes
+
+bond_style harmonic
+angle_style harmonic
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix amtype all property/atom i_amtype ghost yes
+fix extra all property/atom &
+ i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+fix extra2 all property/atom i_polaxe
+
+read_data data.${struc} fix amtype NULL "Tinker Types"
+#read_data data.watersmall fix amtype NULL "Tinker Types"
+#read_data data.water_hexamer fix amtype NULL "Tinker Types"
+
+# insure all 1-2,1-3,1-4 are in Tinker neigh list
+
+special_bonds lj/coul 0.5 0.5 0.5
+
+# force field terms
+# depends on 2 command-line variables
+# ff = amoeba or hippo, a = args for pair_style
+
+if "${ff} == amoeba" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba.prm amoeba.key"
+
+if "${ff} == hippo" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo.prm hippo.key"
+
+if "${ff} == amoeba_direct" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba_direct.prm amoeba_direct.key"
+
+if "${ff} == hippo_direct" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo_direct.prm hippo_direct.key"
+
+if "${ff} == amoeba_opt" then &
+"pair_style amoeba $a" &
+"pair_coeff * * amoeba.prm amoeba_opt.key"
+
+if "${ff} == hippo_opt" then &
+"pair_style hippo $a" &
+"pair_coeff * * hippo.prm hippo_opt.key"
+
+
+# turn off bond/angle interactions for now
+
+bond_style none
+angle_style none
+
+# numeric difference of forces
+
+#compute nd all pe
+#fix nd all numdiff ${diff} 1.0e-5 nd
+#variable dx atom abs(fx+f_nd[1])
+#variable dy atom abs(fy+f_nd[2])
+#variable dz atom abs(fz+f_nd[3])
+#compute rd all reduce max v_dx v_dy v_dz
+
+# setup force components this way so can dump them
+
+fix fhal all store/state 0 fx fy fz
+fix frepulse all store/state 0 fx fy fz
+fix fdisp all store/state 0 fx fy fz
+fix fpolar all store/state 0 fx fy fz
+fix fmpole all store/state 0 fx fy fz
+fix fqxfer all store/state 0 fx fy fz
+
+dump 1 all custom 1 ${dumpfile} id type x y z fx fy fz &
+# f_fhal[1] f_fhal[2] f_fhal[3] &
+# f_fdisp[1] f_fdisp[2] f_fdisp[3] &
+# f_frepulse[1] f_frepulse[2] f_frepulse[3] &
+# f_fpolar[1] f_fpolar[2] f_fpolar[3] &
+# f_fmpole[1] f_fmpole[2] f_fmpole[3] &
+# f_fqxfer[1] f_fqxfer[2] f_fqxfer[3] &
+# f_nd[1] f_nd[2] f_nd[3]
+
+dump_modify 1 format float "%15.10g" sort id
+
+# thermo output
+
+thermo_style custom step temp epair emol etotal press #c_rd[*]
+thermo_modify format float "%15.10g"
+
+# 0-step run
+
+run 0
diff --git a/examples/amoeba/ubiquitin.xyz b/examples/amoeba/ubiquitin.xyz
new file mode 100644
index 0000000000..95b82e9793
--- /dev/null
+++ b/examples/amoeba/ubiquitin.xyz
@@ -0,0 +1,9738 @@
+ 9737 UBIQUITIN (AMOEBA PROTEIN + 2835 WATERS)
+ 1 N 9.963103 5.604761 0.008413 234 2 5 6 7
+ 2 CA 9.595854 5.616857 -1.387669 8 1 3 8 9
+ 3 C 8.190092 6.079015 -1.537478 9 2 4 20
+ 4 O 7.228002 5.276741 -1.343729 11 3
+ 5 H 9.248539 5.324856 0.671238 235 1
+ 6 H 10.310756 6.543175 0.309331 235 1
+ 7 H 10.709289 4.952168 0.170763 235 1
+ 8 H 10.342605 6.385672 -1.876827 12 2
+ 9 C 9.777424 4.134312 -1.928716 178 2 10 13 14
+ 10 C 9.485635 3.817581 -3.412559 180 9 11 15 16
+ 11 S 10.117567 2.116666 -3.905314 182 10 12
+ 12 C 9.214556 1.102048 -2.698793 183 11 17 18 19
+ 13 H 8.995937 3.481218 -1.313618 179 9
+ 14 H 10.813555 3.756529 -1.729292 179 9
+ 15 H 10.074410 4.479912 -4.109344 181 10
+ 16 H 8.425285 3.844015 -3.623677 181 10
+ 17 H 9.476005 1.466410 -1.683717 184 12
+ 18 H 9.531462 0.065851 -2.728696 184 12
+ 19 H 8.157703 1.221346 -2.837348 184 12
+ 20 N 8.075651 7.407997 -1.589694 7 3 21 24
+ 21 CA 6.846787 8.085212 -1.711474 8 20 22 25 26
+ 22 C 6.189365 7.484141 -3.005186 9 21 23 37
+ 23 O 6.734597 7.675309 -4.068223 11 22
+ 24 HN 8.951370 7.929371 -1.808185 10 20
+ 25 H 6.170991 7.786742 -0.821099 12 21
+ 26 C 7.045430 9.684350 -1.731240 170 21 27 31 32
+ 27 C 5.783147 10.543682 -1.755861 172 26 28 33 34
+ 28 C 4.878227 10.489051 -3.011941 174 27 29 30
+ 29 O 5.100354 11.293553 -3.954911 175 28
+ 30 N 3.787647 9.697542 -2.965312 176 28 35 36
+ 31 H 7.774130 9.919050 -2.476360 171 26
+ 32 H 7.651586 10.027873 -0.831299 171 26
+ 33 H 6.211664 11.592747 -1.874653 173 27
+ 34 H 5.241990 10.447103 -0.794638 173 27
+ 35 HN 3.649816 9.134508 -2.112027 177 30
+ 36 HN 3.185263 9.534971 -3.811678 177 30
+ 37 N 5.036494 6.768214 -2.882880 7 22 38 41
+ 38 CA 4.174197 6.305367 -3.990075 8 37 39 42 43
+ 39 C 2.728098 6.643573 -3.679890 9 38 40 56
+ 40 O 2.485580 7.278505 -2.662964 11 39
+ 41 HN 4.569007 6.922928 -2.037115 10 37
+ 42 H 4.411152 6.930990 -4.873795 12 38
+ 43 C 4.308955 4.772244 -4.223706 25 38 44 45 47
+ 44 C 3.611944 3.837131 -3.115456 29 43 46 48 49
+ 45 C 5.819814 4.327532 -4.394409 27 43 50 51 52
+ 46 C 3.741844 2.375632 -3.462760 31 44 53 54 55
+ 47 H 3.791883 4.511448 -5.208449 26 43
+ 48 H 2.547744 4.084411 -3.073934 30 44
+ 49 H 4.014866 4.138283 -2.115089 30 44
+ 50 H 6.389594 4.495961 -3.449963 28 45
+ 51 H 6.367709 4.976173 -5.128547 28 45
+ 52 H 5.908880 3.195479 -4.756566 28 45
+ 53 H 3.393827 2.185310 -4.536109 32 46
+ 54 H 3.102312 1.694874 -2.887955 32 46
+ 55 H 4.760146 2.000072 -3.426085 32 46
+ 56 N 1.684147 6.367185 -4.575190 7 39 57 60
+ 57 CA 0.304736 6.655628 -4.231748 8 56 58 61 62
+ 58 C -0.626185 5.414986 -4.519968 9 57 59 76
+ 59 O -0.188430 4.481000 -5.239972 11 58
+ 60 HN 1.811341 5.682101 -5.345446 10 56
+ 61 H 0.263980 6.686032 -3.118862 12 57
+ 62 C -0.297187 7.876289 -4.967331 64 57 63 69 70
+ 63 C 0.656467 9.081574 -5.199077 66 62 64 65
+ 64 C 1.564880 9.231158 -6.344247 67 63 66 71
+ 65 C 0.518242 10.180719 -4.311011 67 63 67 72
+ 66 C 2.254905 10.428397 -6.564398 69 64 68 73
+ 67 C 1.266077 11.295338 -4.552651 69 65 68 74
+ 68 C 2.142006 11.455092 -5.583064 71 66 67 75
+ 69 H -1.140556 8.280905 -4.296048 65 62
+ 70 H -0.810414 7.566064 -5.884866 65 62
+ 71 H 1.670266 8.406033 -7.077975 68 64
+ 72 H -0.165699 10.178758 -3.490791 68 65
+ 73 H 2.904650 10.539850 -7.451626 70 66
+ 74 H 1.204400 12.095766 -3.710976 70 67
+ 75 H 2.760015 12.463610 -5.750178 72 68
+ 76 N -1.919463 5.547799 -4.105657 7 58 77 80
+ 77 CA -3.045010 4.631011 -4.380927 8 76 78 81 82
+ 78 C -4.206191 5.442932 -4.923986 9 77 79 92
+ 79 O -4.727895 6.299647 -4.174539 11 78
+ 80 HN -2.189033 6.454364 -3.576690 10 76
+ 81 H -2.684685 3.831124 -5.207150 12 77
+ 82 C -3.444418 3.799031 -3.130661 15 77 83 84 85
+ 83 C -4.638073 2.796605 -3.426800 17 82 86 87 88
+ 84 C -2.172636 3.025555 -2.692910 17 82 89 90 91
+ 85 H -3.669812 4.518348 -2.290701 16 82
+ 86 H -4.428840 2.137544 -4.376863 18 83
+ 87 H -5.534299 3.436652 -3.543248 18 83
+ 88 H -4.789185 2.176325 -2.494354 18 83
+ 89 H -1.667617 3.522055 -1.846039 18 84
+ 90 H -1.416445 2.861139 -3.471806 18 84
+ 91 H -2.413054 1.986644 -2.328475 18 84
+ 92 N -4.550673 5.196731 -6.274871 7 78 93 96
+ 93 CA -5.820881 5.714130 -6.792896 8 92 94 97 98
+ 94 C -6.901797 4.657281 -6.559257 9 93 95 114
+ 95 O -6.707326 3.538748 -6.976520 11 94
+ 96 HN -4.247417 4.330282 -6.731623 10 92
+ 97 H -6.018895 6.628095 -6.157881 12 93
+ 98 C -5.786797 6.030910 -8.386430 185 93 99 103 104
+ 99 C -7.031253 6.879587 -8.916479 187 98 100 105 106
+ 100 C -6.946629 7.328107 -10.409836 189 99 101 107 108
+ 101 C -6.782582 6.224048 -11.537592 191 100 102 109 110
+ 102 N -6.791739 6.775547 -12.918869 193 101 111 112 113
+ 103 H -5.650656 5.119864 -8.896094 186 98
+ 104 H -4.894535 6.632893 -8.720825 186 98
+ 105 H -7.188700 7.743879 -8.218707 188 99
+ 106 H -7.899583 6.225721 -8.760371 188 99
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diff --git a/examples/amoeba/water_box.xyz b/examples/amoeba/water_box.xyz
new file mode 100644
index 0000000000..0936f51b41
--- /dev/null
+++ b/examples/amoeba/water_box.xyz
@@ -0,0 +1,649 @@
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+ 494 H 0.776651 -3.073203 -6.391948 2 493
+ 495 H -0.497426 -2.964088 -7.170893 2 493
+ 496 O -2.073630 4.369672 5.251074 1 497 498
+ 497 H -1.868638 3.811508 6.060261 2 496
+ 498 H -1.253174 4.326708 4.781680 2 496
+ 499 O -0.855003 3.069108 -7.935226 1 500 501
+ 500 H 0.075758 3.132202 -7.617253 2 499
+ 501 H -1.009845 2.207487 -8.320426 2 499
+ 502 O -6.328833 0.064083 -8.467228 1 503 504
+ 503 H -7.268416 0.384648 -8.383978 2 502
+ 504 H -5.825246 0.919304 -8.320175 2 502
+ 505 O -8.276352 -8.809851 -6.344910 1 506 507
+ 506 H -7.541457 -8.792368 -5.688031 2 505
+ 507 H -8.510208 -9.731116 -6.353248 2 505
+ 508 O 0.463654 2.826776 7.018388 1 509 510
+ 509 H 0.875324 3.588447 7.482107 2 508
+ 510 H 0.770257 2.126646 7.583650 2 508
+ 511 O 0.478371 -3.407198 6.910039 1 512 513
+ 512 H 0.585298 -2.996750 7.756467 2 511
+ 513 H 0.556531 -4.390636 7.183527 2 511
+ 514 O -1.689559 7.002511 -3.303561 1 515 516
+ 515 H -1.009152 7.635432 -3.553133 2 514
+ 516 H -1.333699 6.195680 -2.919485 2 514
+ 517 O 9.000097 -6.227871 8.137681 1 518 519
+ 518 H 9.373858 -6.821152 7.497417 2 517
+ 519 H 8.024020 -6.011019 8.033727 2 517
+ 520 O 1.272378 1.954065 3.058033 1 521 522
+ 521 H 1.260842 2.615112 2.341207 2 520
+ 522 H 1.890312 2.223439 3.732934 2 520
+ 523 O 4.139066 -3.527427 -9.022609 1 524 525
+ 524 H 4.070028 -3.499117 -9.985525 2 523
+ 525 H 4.960292 -3.942364 -8.778433 2 523
+ 526 O 7.176276 2.178662 -4.075940 1 527 528
+ 527 H 6.995275 1.684022 -4.873223 2 526
+ 528 H 7.621313 2.984315 -4.393994 2 526
+ 529 O -0.034836 -3.929919 2.148095 1 530 531
+ 530 H 0.838003 -3.513346 2.259663 2 529
+ 531 H -0.654999 -3.288581 2.426748 2 529
+ 532 O -8.701616 2.795237 -5.700842 1 533 534
+ 533 H -8.848959 2.145603 -6.420186 2 532
+ 534 H -9.464654 3.362988 -5.610379 2 532
+ 535 O 2.804444 8.909551 -5.635389 1 536 537
+ 536 H 3.063615 9.805993 -5.770957 2 535
+ 537 H 3.512196 8.486179 -5.165468 2 535
+ 538 O 3.236002 8.357402 3.636639 1 539 540
+ 539 H 3.450854 9.071799 3.073263 2 538
+ 540 H 3.476445 8.586691 4.607935 2 538
+ 541 O 5.628532 7.185941 8.510937 1 542 543
+ 542 H 5.467837 6.318153 8.138885 2 541
+ 543 H 4.964153 7.477925 9.150467 2 541
+ 544 O -3.767261 1.260390 2.017681 1 545 546
+ 545 H -3.707734 2.019520 2.565591 2 544
+ 546 H -3.364602 1.609935 1.212351 2 544
+ 547 O 8.228917 -3.441761 0.850139 1 548 549
+ 548 H 9.022130 -3.709208 1.334881 2 547
+ 549 H 7.553662 -3.976731 1.276651 2 547
+ 550 O -3.004292 1.345869 7.236734 1 551 552
+ 551 H -3.715311 0.724731 6.912689 2 550
+ 552 H -3.525684 2.111901 7.538936 2 550
+ 553 O 4.901423 -5.547141 -0.119795 1 554 555
+ 554 H 5.327550 -5.560969 0.769770 2 553
+ 555 H 5.447642 -4.930752 -0.617088 2 553
+ 556 O -3.306210 8.469477 -0.495057 1 557 558
+ 557 H -2.836855 9.122642 -1.080706 2 556
+ 558 H -3.311215 8.916887 0.353875 2 556
+ 559 O -6.572180 3.018421 -0.262079 1 560 561
+ 560 H -6.711444 2.659956 0.606460 2 559
+ 561 H -6.040782 2.473886 -0.843542 2 559
+ 562 O -5.429147 -5.967833 5.177682 1 563 564
+ 563 H -4.896648 -6.608203 4.692534 2 562
+ 564 H -5.386594 -6.130690 6.117931 2 562
+ 565 O 6.054430 7.035601 0.031519 1 566 567
+ 566 H 5.939348 7.951184 -0.141094 2 565
+ 567 H 5.390949 6.866654 0.702638 2 565
+ 568 O -0.890229 -2.615376 -3.621726 1 569 570
+ 569 H -1.695442 -2.097314 -3.537976 2 568
+ 570 H -0.895128 -2.637531 -4.561712 2 568
+ 571 O -5.446979 0.994907 -2.106714 1 572 573
+ 572 H -4.494883 0.997912 -1.881595 2 571
+ 573 H -5.759736 0.094199 -1.919247 2 571
+ 574 O -7.517688 -4.078340 7.202707 1 575 576
+ 575 H -8.242348 -4.324693 7.729813 2 574
+ 576 H -6.924399 -4.817453 7.269430 2 574
+ 577 O -1.134884 8.628488 2.081069 1 578 579
+ 578 H -1.962897 8.634713 2.554947 2 577
+ 579 H -1.119731 7.882422 1.516003 2 577
+ 580 O -6.288317 8.011683 2.022129 1 581 582
+ 581 H -6.404647 8.858198 1.546109 2 580
+ 582 H -6.669138 7.315199 1.482614 2 580
+ 583 O -6.766934 -4.026505 -8.306645 1 584 585
+ 584 H -6.542552 -4.855702 -8.828363 2 583
+ 585 H -7.743726 -3.954163 -8.170031 2 583
+ 586 O 6.895244 7.052113 -3.031289 1 587 588
+ 587 H 7.810039 7.265357 -3.330751 2 586
+ 588 H 6.666757 7.541675 -2.202178 2 586
+ 589 O 8.003260 4.735929 -5.168656 1 590 591
+ 590 H 7.233375 4.730204 -5.685772 2 589
+ 591 H 8.406708 5.629580 -5.300038 2 589
+ 592 O -5.230160 -6.461196 -4.390836 1 593 594
+ 593 H -5.701559 -7.313756 -4.377348 2 592
+ 594 H -4.855545 -6.327970 -5.273444 2 592
+ 595 O -3.803496 -9.221115 7.305476 1 596 597
+ 596 H -2.934288 -8.877999 7.425047 2 595
+ 597 H -4.416066 -8.566250 7.573191 2 595
+ 598 O -5.990438 -1.574415 3.072521 1 599 600
+ 599 H -5.805447 -1.119293 3.933731 2 598
+ 600 H -6.651651 -0.947206 2.634773 2 598
+ 601 O 1.155451 7.138377 -1.178317 1 602 603
+ 602 H 0.330359 7.363227 -0.724568 2 601
+ 603 H 1.055145 7.478676 -2.100793 2 601
+ 604 O -5.886817 5.150957 -2.997276 1 605 606
+ 605 H -5.191777 4.556623 -2.611465 2 604
+ 606 H -5.401622 6.003350 -3.064194 2 604
+ 607 O 2.539927 3.387568 4.976180 1 608 609
+ 608 H 1.760904 3.182324 5.589217 2 607
+ 609 H 2.841539 4.315465 5.278853 2 607
+ 610 O 8.331859 -7.344673 -5.188191 1 611 612
+ 611 H 8.424401 -7.586778 -4.198621 2 610
+ 612 H 8.911675 -7.764424 -5.823267 2 610
+ 613 O -5.774081 1.315144 -5.304553 1 614 615
+ 614 H -5.222992 1.580336 -6.077077 2 613
+ 615 H -6.219878 2.178441 -5.093360 2 613
+ 616 O 6.340084 -4.926064 2.149626 1 617 618
+ 617 H 5.639784 -4.766017 2.829591 2 616
+ 618 H 6.883511 -5.598794 2.562820 2 616
+ 619 O -2.722394 6.614441 -5.843805 1 620 621
+ 620 H -2.332414 7.251953 -6.403722 2 619
+ 621 H -2.221682 6.596615 -5.034993 2 619
+ 622 O -1.813152 0.712824 -9.048176 1 623 624
+ 623 H -1.763921 -0.271744 -8.916841 2 622
+ 624 H -2.097796 0.860500 -9.970314 2 622
+ 625 O 6.146244 -6.879929 8.376712 1 626 627
+ 626 H 5.324465 -7.183905 8.841506 2 625
+ 627 H 6.642264 -7.749945 8.201756 2 625
+ 628 O 2.887544 8.612615 0.453821 1 629 630
+ 629 H 2.452117 8.047637 -0.251289 2 628
+ 630 H 2.348751 9.285636 0.895642 2 628
+ 631 O -8.475558 -8.180718 6.501232 1 632 633
+ 632 H -8.034310 -8.945692 6.891221 2 631
+ 633 H -8.173606 -8.179435 5.569319 2 631
+ 634 O 6.714205 -2.947903 6.551671 1 635 636
+ 635 H 7.143284 -2.459194 7.270891 2 634
+ 636 H 7.212365 -2.637046 5.791018 2 634
+ 637 O 6.445003 -5.462306 5.577966 1 638 639
+ 638 H 6.730099 -4.696457 6.073312 2 637
+ 639 H 6.099428 -6.099736 6.222859 2 637
+ 640 O -1.818761 -6.080111 -8.805420 1 641 642
+ 641 H -1.644534 -6.777931 -9.477669 2 640
+ 642 H -2.078582 -5.258591 -9.215838 2 640
+ 643 O 6.037377 2.950576 2.863541 1 644 645
+ 644 H 6.409766 3.757001 2.570754 2 643
+ 645 H 5.577033 2.617474 2.090587 2 643
+ 646 O -7.731645 3.337668 3.301121 1 647 648
+ 647 H -8.345957 4.027222 3.589257 2 646
+ 648 H -8.130328 2.845238 2.577949 2 646
diff --git a/examples/amoeba/water_dimer.xyz b/examples/amoeba/water_dimer.xyz
new file mode 100644
index 0000000000..5f2a27cc0b
--- /dev/null
+++ b/examples/amoeba/water_dimer.xyz
@@ -0,0 +1,7 @@
+ 6 Schaefer Water Dimer 1
+ 1 O -0.024616 -0.001154 -0.003748 1 2 3
+ 2 H -0.244211 -0.000666 0.933978 2 1
+ 3 H 0.932234 -0.000406 -0.008705 2 1
+ 4 O -0.892721 0.000120 2.773674 1 5 6
+ 5 H -1.462996 0.755120 2.933870 2 4
+ 6 H -1.461809 -0.755549 2.934934 2 4
diff --git a/examples/amoeba/water_hexamer.xyz b/examples/amoeba/water_hexamer.xyz
new file mode 100644
index 0000000000..995b27ad70
--- /dev/null
+++ b/examples/amoeba/water_hexamer.xyz
@@ -0,0 +1,19 @@
+ 18 TINKER Water Hexamer
+ 1 O -1.502169 -0.191359 1.434927 1 2 3
+ 2 H -0.601054 -0.596972 1.553718 2 1
+ 3 H -2.006698 -0.422327 2.219847 2 1
+ 4 O -1.744575 -0.382348 -1.309144 1 5 6
+ 5 H -1.888941 -0.479653 -0.347624 2 4
+ 6 H -2.516835 -0.766765 -1.733766 2 4
+ 7 O -0.560409 2.017830 -0.121984 1 8 9
+ 8 H -0.947720 1.533567 0.625228 2 7
+ 9 H -0.989831 1.592736 -0.877419 2 7
+ 10 O 0.964803 -1.165765 1.439987 1 11 12
+ 11 H 0.979557 -1.522041 0.527833 2 10
+ 12 H 1.542224 -0.393692 1.344373 2 10
+ 13 O 0.974705 -1.401503 -1.335970 1 14 15
+ 14 H 0.065161 -1.118951 -1.522886 2 13
+ 15 H 1.470709 -0.570933 -1.277710 2 13
+ 16 O 2.002280 1.057824 -0.124502 1 17 18
+ 17 H 1.141637 1.532266 -0.140121 2 16
+ 18 H 2.674716 1.735342 -0.237995 2 16
diff --git a/src/KSPACE/gridcomm.cpp b/src/KSPACE/gridcomm.cpp
index e37555080d..830f1347e4 100644
--- a/src/KSPACE/gridcomm.cpp
+++ b/src/KSPACE/gridcomm.cpp
@@ -17,6 +17,7 @@
#include "comm.h"
#include "error.h"
#include "irregular.h"
+#include "pair.h"
#include "kspace.h"
#include "memory.h"
@@ -926,31 +927,41 @@ int GridComm::ghost_adjacent_tiled()
forward comm of my owned cells to other's ghost cells
------------------------------------------------------------------------- */
-void GridComm::forward_comm_kspace(KSpace *kspace, int nper, int nbyte, int which,
- void *buf1, void *buf2, MPI_Datatype datatype)
+void GridComm::forward_comm(KSpace *kspace, int nper, int nbyte, int which,
+ void *buf1, void *buf2, MPI_Datatype datatype)
{
if (layout == REGULAR)
- forward_comm_kspace_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);
+ forward_comm_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);
else
- forward_comm_kspace_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);
+ forward_comm_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);
+}
+
+void GridComm::forward_comm(Pair *pair, int nper, int nbyte, int which,
+ void *buf1, void *buf2, MPI_Datatype datatype)
+{
+ if (layout == REGULAR)
+ forward_comm_regular(pair,nper,nbyte,which,buf1,buf2,datatype);
+ else
+ forward_comm_tiled(pair,nper,nbyte,which,buf1,buf2,datatype);
}
/* ----------------------------------------------------------------------
forward comm on regular grid of procs via list of swaps with 6 neighbor procs
------------------------------------------------------------------------- */
+template
void GridComm::
-forward_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
- void *buf1, void *buf2, MPI_Datatype datatype)
+forward_comm_regular(T *caller, int nper, int /*nbyte*/, int which,
+ void *buf1, void *buf2, MPI_Datatype datatype)
{
int m;
MPI_Request request;
for (m = 0; m < nswap; m++) {
if (swap[m].sendproc == me)
- kspace->pack_forward_grid(which,buf2,swap[m].npack,swap[m].packlist);
+ caller->pack_forward_grid(which,buf2,swap[m].npack,swap[m].packlist);
else
- kspace->pack_forward_grid(which,buf1,swap[m].npack,swap[m].packlist);
+ caller->pack_forward_grid(which,buf1,swap[m].npack,swap[m].packlist);
if (swap[m].sendproc != me) {
if (swap[m].nunpack) MPI_Irecv(buf2,nper*swap[m].nunpack,datatype,
@@ -960,7 +971,7 @@ forward_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
if (swap[m].nunpack) MPI_Wait(&request,MPI_STATUS_IGNORE);
}
- kspace->unpack_forward_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);
+ caller->unpack_forward_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);
}
}
@@ -968,9 +979,10 @@ forward_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
forward comm on tiled grid decomp via Send/Recv lists of each neighbor proc
------------------------------------------------------------------------- */
+template
void GridComm::
-forward_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
- void *buf1, void *vbuf2, MPI_Datatype datatype)
+forward_comm_tiled(T *caller, int nper, int nbyte, int which,
+ void *buf1, void *vbuf2, MPI_Datatype datatype)
{
int i,m,offset;
@@ -987,15 +999,15 @@ forward_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
// perform all sends to other procs
for (m = 0; m < nsend; m++) {
- kspace->pack_forward_grid(which,buf1,send[m].npack,send[m].packlist);
+ caller->pack_forward_grid(which,buf1,send[m].npack,send[m].packlist);
MPI_Send(buf1,nper*send[m].npack,datatype,send[m].proc,0,gridcomm);
}
// perform all copies to self
for (m = 0; m < ncopy; m++) {
- kspace->pack_forward_grid(which,buf1,copy[m].npack,copy[m].packlist);
- kspace->unpack_forward_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);
+ caller->pack_forward_grid(which,buf1,copy[m].npack,copy[m].packlist);
+ caller->unpack_forward_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);
}
// unpack all received data
@@ -1003,7 +1015,7 @@ forward_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
for (i = 0; i < nrecv; i++) {
MPI_Waitany(nrecv,requests,&m,MPI_STATUS_IGNORE);
offset = nper * recv[m].offset * nbyte;
- kspace->unpack_forward_grid(which,(void *) &buf2[offset],
+ caller->unpack_forward_grid(which,(void *) &buf2[offset],
recv[m].nunpack,recv[m].unpacklist);
}
}
@@ -1012,31 +1024,41 @@ forward_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
reverse comm of my ghost cells to sum to owner cells
------------------------------------------------------------------------- */
-void GridComm::reverse_comm_kspace(KSpace *kspace, int nper, int nbyte, int which,
- void *buf1, void *buf2, MPI_Datatype datatype)
+void GridComm::reverse_comm(KSpace *kspace, int nper, int nbyte, int which,
+ void *buf1, void *buf2, MPI_Datatype datatype)
{
if (layout == REGULAR)
- reverse_comm_kspace_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);
+ reverse_comm_regular(kspace,nper,nbyte,which,buf1,buf2,datatype);
else
- reverse_comm_kspace_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);
+ reverse_comm_tiled(kspace,nper,nbyte,which,buf1,buf2,datatype);
+}
+
+void GridComm::reverse_comm(Pair *pair, int nper, int nbyte, int which,
+ void *buf1, void *buf2, MPI_Datatype datatype)
+{
+ if (layout == REGULAR)
+ reverse_comm_regular(pair,nper,nbyte,which,buf1,buf2,datatype);
+ else
+ reverse_comm_tiled(pair,nper,nbyte,which,buf1,buf2,datatype);
}
/* ----------------------------------------------------------------------
reverse comm on regular grid of procs via list of swaps with 6 neighbor procs
------------------------------------------------------------------------- */
+template
void GridComm::
-reverse_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
- void *buf1, void *buf2, MPI_Datatype datatype)
+reverse_comm_regular(T *caller, int nper, int /*nbyte*/, int which,
+ void *buf1, void *buf2, MPI_Datatype datatype)
{
int m;
MPI_Request request;
for (m = nswap-1; m >= 0; m--) {
if (swap[m].recvproc == me)
- kspace->pack_reverse_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);
+ caller->pack_reverse_grid(which,buf2,swap[m].nunpack,swap[m].unpacklist);
else
- kspace->pack_reverse_grid(which,buf1,swap[m].nunpack,swap[m].unpacklist);
+ caller->pack_reverse_grid(which,buf1,swap[m].nunpack,swap[m].unpacklist);
if (swap[m].recvproc != me) {
if (swap[m].npack) MPI_Irecv(buf2,nper*swap[m].npack,datatype,
@@ -1046,7 +1068,7 @@ reverse_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
if (swap[m].npack) MPI_Wait(&request,MPI_STATUS_IGNORE);
}
- kspace->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist);
+ caller->unpack_reverse_grid(which,buf2,swap[m].npack,swap[m].packlist);
}
}
@@ -1054,9 +1076,10 @@ reverse_comm_kspace_regular(KSpace *kspace, int nper, int /*nbyte*/, int which,
reverse comm on tiled grid decomp via Send/Recv lists of each neighbor proc
------------------------------------------------------------------------- */
+template
void GridComm::
-reverse_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
- void *buf1, void *vbuf2, MPI_Datatype datatype)
+reverse_comm_tiled(T *caller, int nper, int nbyte, int which,
+ void *buf1, void *vbuf2, MPI_Datatype datatype)
{
int i,m,offset;
@@ -1073,15 +1096,15 @@ reverse_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
// perform all sends to other procs
for (m = 0; m < nrecv; m++) {
- kspace->pack_reverse_grid(which,buf1,recv[m].nunpack,recv[m].unpacklist);
+ caller->pack_reverse_grid(which,buf1,recv[m].nunpack,recv[m].unpacklist);
MPI_Send(buf1,nper*recv[m].nunpack,datatype,recv[m].proc,0,gridcomm);
}
// perform all copies to self
for (m = 0; m < ncopy; m++) {
- kspace->pack_reverse_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);
- kspace->unpack_reverse_grid(which,buf1,copy[m].npack,copy[m].packlist);
+ caller->pack_reverse_grid(which,buf1,copy[m].nunpack,copy[m].unpacklist);
+ caller->unpack_reverse_grid(which,buf1,copy[m].npack,copy[m].packlist);
}
// unpack all received data
@@ -1089,7 +1112,7 @@ reverse_comm_kspace_tiled(KSpace *kspace, int nper, int nbyte, int which,
for (i = 0; i < nsend; i++) {
MPI_Waitany(nsend,requests,&m,MPI_STATUS_IGNORE);
offset = nper * send[m].offset * nbyte;
- kspace->unpack_reverse_grid(which,(void *) &buf2[offset],
+ caller->unpack_reverse_grid(which,(void *) &buf2[offset],
send[m].npack,send[m].packlist);
}
}
diff --git a/src/KSPACE/gridcomm.h b/src/KSPACE/gridcomm.h
index 03379bde99..de674efd9e 100644
--- a/src/KSPACE/gridcomm.h
+++ b/src/KSPACE/gridcomm.h
@@ -27,8 +27,11 @@ class GridComm : protected Pointers {
virtual ~GridComm();
void setup(int &, int &);
int ghost_adjacent();
- void forward_comm_kspace(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
- void reverse_comm_kspace(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
+
+ void forward_comm(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
+ void forward_comm(class Pair *, int, int, int, void *, void *, MPI_Datatype);
+ void reverse_comm(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
+ void reverse_comm(class Pair *, int, int, int, void *, void *, MPI_Datatype);
protected:
int me, nprocs;
@@ -181,10 +184,14 @@ class GridComm : protected Pointers {
int ghost_adjacent_regular();
int ghost_adjacent_tiled();
- void forward_comm_kspace_regular(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
- void forward_comm_kspace_tiled(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
- void reverse_comm_kspace_regular(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
- void reverse_comm_kspace_tiled(class KSpace *, int, int, int, void *, void *, MPI_Datatype);
+ template
+ void forward_comm_regular(T *, int, int, int, void *, void *, MPI_Datatype);
+ template
+ void forward_comm_tiled(T *, int, int, int, void *, void *, MPI_Datatype);
+ template
+ void reverse_comm_regular(T *, int, int, int, void *, void *, MPI_Datatype);
+ template
+ void reverse_comm_tiled(T *, int, int, int, void *, void *, MPI_Datatype);
virtual void grow_swap();
void grow_overlap();
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index 368121c815..7b306c7430 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -465,8 +465,8 @@ void MSM::compute(int eflag, int vflag)
// to fully sum contribution in their 3d grid
current_level = 0;
- gcall->reverse_comm_kspace(this,1,sizeof(double),REVERSE_RHO,
- gcall_buf1,gcall_buf2,MPI_DOUBLE);
+ gcall->reverse_comm(this,1,sizeof(double),REVERSE_RHO,
+ gcall_buf1,gcall_buf2,MPI_DOUBLE);
// forward communicate charge density values to fill ghost grid points
// compute direct sum interaction and then restrict to coarser grid
@@ -474,8 +474,8 @@ void MSM::compute(int eflag, int vflag)
for (int n=0; n<=levels-2; n++) {
if (!active_flag[n]) continue;
current_level = n;
- gc[n]->forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
- gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+ gc[n]->forward_comm(this,1,sizeof(double),FORWARD_RHO,
+ gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
direct(n);
restriction(n);
}
@@ -487,16 +487,16 @@ void MSM::compute(int eflag, int vflag)
if (domain->nonperiodic) {
current_level = levels-1;
gc[levels-1]->
- forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
- gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+ forward_comm(this,1,sizeof(double),FORWARD_RHO,
+ gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
direct_top(levels-1);
gc[levels-1]->
- reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
- gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+ reverse_comm(this,1,sizeof(double),REVERSE_AD,
+ gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
if (vflag_atom)
gc[levels-1]->
- reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
- gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+ reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+ gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
} else {
// Here using MPI_Allreduce is cheaper than using commgrid
@@ -506,8 +506,8 @@ void MSM::compute(int eflag, int vflag)
current_level = levels-1;
if (vflag_atom)
gc[levels-1]->
- reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
- gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+ reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+ gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
}
}
@@ -519,28 +519,28 @@ void MSM::compute(int eflag, int vflag)
prolongation(n);
current_level = n;
- gc[n]->reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
- gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+ gc[n]->reverse_comm(this,1,sizeof(double),REVERSE_AD,
+ gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
// extra per-atom virial communication
if (vflag_atom)
- gc[n]->reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
- gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+ gc[n]->reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+ gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
}
// all procs communicate E-field values
// to fill ghost cells surrounding their 3d bricks
current_level = 0;
- gcall->forward_comm_kspace(this,1,sizeof(double),FORWARD_AD,
- gcall_buf1,gcall_buf2,MPI_DOUBLE);
+ gcall->forward_comm(this,1,sizeof(double),FORWARD_AD,
+ gcall_buf1,gcall_buf2,MPI_DOUBLE);
// extra per-atom energy/virial communication
if (vflag_atom)
- gcall->forward_comm_kspace(this,6,sizeof(double),FORWARD_AD_PERATOM,
- gcall_buf1,gcall_buf2,MPI_DOUBLE);
+ gcall->forward_comm(this,6,sizeof(double),FORWARD_AD_PERATOM,
+ gcall_buf1,gcall_buf2,MPI_DOUBLE);
// calculate the force on my particles (interpolation)
diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp
index 81a1418fc7..8d53e70374 100644
--- a/src/KSPACE/msm_cg.cpp
+++ b/src/KSPACE/msm_cg.cpp
@@ -160,8 +160,8 @@ void MSMCG::compute(int eflag, int vflag)
// to fully sum contribution in their 3d grid
current_level = 0;
- gcall->reverse_comm_kspace(this,1,sizeof(double),REVERSE_RHO,
- gcall_buf1,gcall_buf2,MPI_DOUBLE);
+ gcall->reverse_comm(this,1,sizeof(double),REVERSE_RHO,
+ gcall_buf1,gcall_buf2,MPI_DOUBLE);
// forward communicate charge density values to fill ghost grid points
// compute direct sum interaction and then restrict to coarser grid
@@ -169,8 +169,9 @@ void MSMCG::compute(int eflag, int vflag)
for (n=0; n<=levels-2; n++) {
if (!active_flag[n]) continue;
current_level = n;
- gc[n]->forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
- gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+ gc[n]->forward_comm(this,1,sizeof(double),FORWARD_RHO,
+ gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+
direct(n);
restriction(n);
}
@@ -182,16 +183,16 @@ void MSMCG::compute(int eflag, int vflag)
if (domain->nonperiodic) {
current_level = levels-1;
gc[levels-1]->
- forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO,
- gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+ forward_comm(this,1,sizeof(double),FORWARD_RHO,
+ gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
direct_top(levels-1);
gc[levels-1]->
- reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
- gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+ reverse_comm(this,1,sizeof(double),REVERSE_AD,
+ gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
if (vflag_atom)
- gc[levels-1]->
- reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
- gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+ gc[levels-1]->
+ reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+ gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
} else {
// Here using MPI_Allreduce is cheaper than using commgrid
@@ -200,9 +201,9 @@ void MSMCG::compute(int eflag, int vflag)
grid_swap_reverse(levels-1,egrid[levels-1]);
current_level = levels-1;
if (vflag_atom)
- gc[levels-1]->
- reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
- gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
+ gc[levels-1]->
+ reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+ gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE);
}
}
@@ -214,28 +215,28 @@ void MSMCG::compute(int eflag, int vflag)
prolongation(n);
current_level = n;
- gc[n]->reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD,
- gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+ gc[n]->reverse_comm(this,1,sizeof(double),REVERSE_AD,
+ gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
// extra per-atom virial communication
if (vflag_atom)
- gc[n]->reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM,
- gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
+ gc[n]->reverse_comm(this,6,sizeof(double),REVERSE_AD_PERATOM,
+ gc_buf1[n],gc_buf2[n],MPI_DOUBLE);
}
// all procs communicate E-field values
// to fill ghost cells surrounding their 3d bricks
current_level = 0;
- gcall->forward_comm_kspace(this,1,sizeof(double),FORWARD_AD,
- gcall_buf1,gcall_buf2,MPI_DOUBLE);
+ gcall->forward_comm(this,1,sizeof(double),FORWARD_AD,
+ gcall_buf1,gcall_buf2,MPI_DOUBLE);
// extra per-atom energy/virial communication
if (vflag_atom)
- gcall->forward_comm_kspace(this,6,sizeof(double),FORWARD_AD_PERATOM,
- gcall_buf1,gcall_buf2,MPI_DOUBLE);
+ gcall->forward_comm(this,6,sizeof(double),FORWARD_AD_PERATOM,
+ gcall_buf1,gcall_buf2,MPI_DOUBLE);
// calculate the force on my particles (interpolation)
diff --git a/src/KSPACE/pppm.cpp b/src/KSPACE/pppm.cpp
index 1c409d5279..82035cfc35 100644
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@@ -638,8 +638,8 @@ void PPPM::compute(int eflag, int vflag)
// to fully sum contribution in their 3d bricks
// remap from 3d decomposition to FFT decomposition
- gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft();
// compute potential gradient on my FFT grid and
@@ -653,21 +653,21 @@ void PPPM::compute(int eflag, int vflag)
// to fill ghost cells surrounding their 3d bricks
if (differentiation_flag == 1)
- gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else
- gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
// extra per-atom energy/virial communication
if (evflag_atom) {
if (differentiation_flag == 1 && vflag_atom)
- gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else if (differentiation_flag == 0)
- gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
}
// calculate the force on my particles
@@ -3119,8 +3119,8 @@ void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag)
density_brick = density_A_brick;
density_fft = density_A_fft;
- gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft();
// group B
@@ -3128,8 +3128,8 @@ void PPPM::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag)
density_brick = density_B_brick;
density_fft = density_B_fft;
- gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft();
// switch back pointers
diff --git a/src/KSPACE/pppm_cg.cpp b/src/KSPACE/pppm_cg.cpp
index 825547e573..8a644f01bf 100644
--- a/src/KSPACE/pppm_cg.cpp
+++ b/src/KSPACE/pppm_cg.cpp
@@ -177,8 +177,8 @@ void PPPMCG::compute(int eflag, int vflag)
// to fully sum contribution in their 3d bricks
// remap from 3d decomposition to FFT decomposition
- gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft();
// compute potential gradient on my FFT grid and
@@ -192,21 +192,21 @@ void PPPMCG::compute(int eflag, int vflag)
// to fill ghost cells surrounding their 3d bricks
if (differentiation_flag == 1)
- gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else
- gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
// extra per-atom energy/virial communication
if (evflag_atom) {
if (differentiation_flag == 1 && vflag_atom)
- gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else if (differentiation_flag == 0)
- gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
}
// calculate the force on my particles
diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp
index a730d8214b..268a019b25 100644
--- a/src/KSPACE/pppm_dipole.cpp
+++ b/src/KSPACE/pppm_dipole.cpp
@@ -443,8 +443,8 @@ void PPPMDipole::compute(int eflag, int vflag)
// to fully sum contribution in their 3d bricks
// remap from 3d decomposition to FFT decomposition
- gc_dipole->reverse_comm_kspace(this,3,sizeof(FFT_SCALAR),REVERSE_MU,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc_dipole->reverse_comm(this,3,sizeof(FFT_SCALAR),REVERSE_MU,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft_dipole();
// compute potential gradient on my FFT grid and
@@ -457,14 +457,14 @@ void PPPMDipole::compute(int eflag, int vflag)
// all procs communicate E-field values
// to fill ghost cells surrounding their 3d bricks
- gc_dipole->forward_comm_kspace(this,9,sizeof(FFT_SCALAR),FORWARD_MU,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc_dipole->forward_comm(this,9,sizeof(FFT_SCALAR),FORWARD_MU,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
// extra per-atom energy/virial communication
if (evflag_atom)
- gc_dipole->forward_comm_kspace(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc_dipole->forward_comm(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
// calculate the force on my particles
diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp
index bff33bc3eb..7f8e8f1dbd 100644
--- a/src/KSPACE/pppm_dipole_spin.cpp
+++ b/src/KSPACE/pppm_dipole_spin.cpp
@@ -299,8 +299,8 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
// to fully sum contribution in their 3d bricks
// remap from 3d decomposition to FFT decomposition
- gc_dipole->reverse_comm_kspace(this,3,sizeof(FFT_SCALAR),REVERSE_MU,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc_dipole->reverse_comm(this,3,sizeof(FFT_SCALAR),REVERSE_MU,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft_dipole();
// compute potential gradient on my FFT grid and
@@ -313,14 +313,14 @@ void PPPMDipoleSpin::compute(int eflag, int vflag)
// all procs communicate E-field values
// to fill ghost cells surrounding their 3d bricks
- gc_dipole->forward_comm_kspace(this,9,sizeof(FFT_SCALAR),FORWARD_MU,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc_dipole->forward_comm(this,9,sizeof(FFT_SCALAR),FORWARD_MU,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
// extra per-atom energy/virial communication
if (evflag_atom)
- gc->forward_comm_kspace(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,18,sizeof(FFT_SCALAR),FORWARD_MU_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
// calculate the force on my particles
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index 7444b5f1e2..9c4e0565cc 100644
--- a/src/KSPACE/pppm_disp.cpp
+++ b/src/KSPACE/pppm_disp.cpp
@@ -930,8 +930,8 @@ void PPPMDisp::compute(int eflag, int vflag)
make_rho_c();
- gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft(nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in,
density_brick,density_fft,work1,remap);
@@ -945,14 +945,14 @@ void PPPMDisp::compute(int eflag, int vflag)
virial_1,vg,vg2,
u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick);
- gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
fieldforce_c_ad();
if (vflag_atom)
- gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
} else {
poisson_ik(work1,work2,density_fft,fft1,fft2,
@@ -964,14 +964,14 @@ void PPPMDisp::compute(int eflag, int vflag)
vdx_brick,vdy_brick,vdz_brick,virial_1,vg,vg2,
u_brick,v0_brick,v1_brick,v2_brick,v3_brick,v4_brick,v5_brick);
- gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
fieldforce_c_ik();
if (evflag_atom)
- gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
}
if (evflag_atom) fieldforce_c_peratom();
@@ -988,8 +988,8 @@ void PPPMDisp::compute(int eflag, int vflag)
make_rho_g();
- gc6->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO_GEOM,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO_GEOM,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
brick2fft(nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6,
density_brick_g,density_fft_g,work1_6,remap_6);
@@ -1004,14 +1004,14 @@ void PPPMDisp::compute(int eflag, int vflag)
u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g,
v3_brick_g,v4_brick_g,v5_brick_g);
- gc6->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD_GEOM,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD_GEOM,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_g_ad();
if (vflag_atom)
- gc6->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_GEOM,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_GEOM,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} else {
poisson_ik(work1_6,work2_6,density_fft_g,fft1_6,fft2_6,
@@ -1024,14 +1024,14 @@ void PPPMDisp::compute(int eflag, int vflag)
u_brick_g,v0_brick_g,v1_brick_g,v2_brick_g,
v3_brick_g,v4_brick_g,v5_brick_g);
- gc6->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK_GEOM,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK_GEOM,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_g_ik();
if (evflag_atom)
- gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_GEOM,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_GEOM,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
}
if (evflag_atom) fieldforce_g_peratom();
@@ -1048,8 +1048,8 @@ void PPPMDisp::compute(int eflag, int vflag)
make_rho_a();
- gc6->reverse_comm_kspace(this,7,sizeof(FFT_SCALAR),REVERSE_RHO_ARITH,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->reverse_comm(this,7,sizeof(FFT_SCALAR),REVERSE_RHO_ARITH,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
brick2fft_a();
@@ -1078,14 +1078,14 @@ void PPPMDisp::compute(int eflag, int vflag)
u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4,
v3_brick_a4,v4_brick_a4,v5_brick_a4);
- gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_AD_ARITH,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_AD_ARITH,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_a_ad();
if (evflag_atom)
- gc6->forward_comm_kspace(this,42,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_ARITH,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,42,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_ARITH,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} else {
poisson_ik(work1_6,work2_6,density_fft_a3,fft1_6,fft2_6,
@@ -1119,14 +1119,14 @@ void PPPMDisp::compute(int eflag, int vflag)
u_brick_a4,v0_brick_a4,v1_brick_a4,v2_brick_a4,
v3_brick_a4,v4_brick_a4,v5_brick_a4);
- gc6->forward_comm_kspace(this,21,sizeof(FFT_SCALAR),FORWARD_IK_ARITH,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,21,sizeof(FFT_SCALAR),FORWARD_IK_ARITH,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_a_ik();
if (evflag_atom)
- gc6->forward_comm_kspace(this,49,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_ARITH,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,49,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_ARITH,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
}
if (evflag_atom) fieldforce_a_peratom();
@@ -1143,8 +1143,8 @@ void PPPMDisp::compute(int eflag, int vflag)
make_rho_none();
- gc6->reverse_comm_kspace(this,nsplit_alloc,sizeof(FFT_SCALAR),REVERSE_RHO_NONE,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->reverse_comm(this,nsplit_alloc,sizeof(FFT_SCALAR),REVERSE_RHO_NONE,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
brick2fft_none();
@@ -1158,16 +1158,16 @@ void PPPMDisp::compute(int eflag, int vflag)
n += 2;
}
- gc6->forward_comm_kspace(this,1*nsplit_alloc,sizeof(FFT_SCALAR),
- FORWARD_AD_NONE,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,1*nsplit_alloc,sizeof(FFT_SCALAR),
+ FORWARD_AD_NONE,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_none_ad();
if (vflag_atom)
- gc6->forward_comm_kspace(this,6*nsplit_alloc,sizeof(FFT_SCALAR),
- FORWARD_AD_PERATOM_NONE,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,6*nsplit_alloc,sizeof(FFT_SCALAR),
+ FORWARD_AD_PERATOM_NONE,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
} else {
int n = 0;
@@ -1180,16 +1180,16 @@ void PPPMDisp::compute(int eflag, int vflag)
n += 2;
}
- gc6->forward_comm_kspace(this,3*nsplit_alloc,sizeof(FFT_SCALAR),
- FORWARD_IK_NONE,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,3*nsplit_alloc,sizeof(FFT_SCALAR),
+ FORWARD_IK_NONE,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
fieldforce_none_ik();
if (evflag_atom)
- gc6->forward_comm_kspace(this,7*nsplit_alloc,sizeof(FFT_SCALAR),
- FORWARD_IK_PERATOM_NONE,
- gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
+ gc6->forward_comm(this,7*nsplit_alloc,sizeof(FFT_SCALAR),
+ FORWARD_IK_PERATOM_NONE,
+ gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
}
if (evflag_atom) fieldforce_none_peratom();
diff --git a/src/KSPACE/pppm_stagger.cpp b/src/KSPACE/pppm_stagger.cpp
index 49cefac12e..e233f1d3b0 100644
--- a/src/KSPACE/pppm_stagger.cpp
+++ b/src/KSPACE/pppm_stagger.cpp
@@ -157,8 +157,8 @@ void PPPMStagger::compute(int eflag, int vflag)
// to fully sum contribution in their 3d bricks
// remap from 3d decomposition to FFT decomposition
- gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->reverse_comm(this,1,sizeof(FFT_SCALAR),REVERSE_RHO,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
brick2fft();
// compute potential gradient on my FFT grid and
@@ -172,21 +172,21 @@ void PPPMStagger::compute(int eflag, int vflag)
// to fill ghost cells surrounding their 3d bricks
if (differentiation_flag == 1)
- gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,1,sizeof(FFT_SCALAR),FORWARD_AD,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else
- gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,3,sizeof(FFT_SCALAR),FORWARD_IK,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
// extra per-atom energy/virial communication
if (evflag_atom) {
if (differentiation_flag == 1 && vflag_atom)
- gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
else if (differentiation_flag == 0)
- gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
- gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+ gc->forward_comm(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM,
+ gc_buf1,gc_buf2,MPI_FFT_SCALAR);
}
// calculate the force on my particles
diff --git a/src/Makefile b/src/Makefile
index 4e6fb5cea9..49f246f40f 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -49,6 +49,7 @@ endif
PACKAGE = \
adios \
+ amoeba \
asphere \
awpmd \
bocs \
diff --git a/src/angle.cpp b/src/angle.cpp
index d822418141..b3b8066a03 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -25,6 +25,8 @@
using namespace LAMMPS_NS;
using namespace MathConst;
+#define FOURTH 0.25
+
/* ---------------------------------------------------------------------- */
Angle::Angle(LAMMPS *lmp) : Pointers(lmp)
@@ -221,30 +223,16 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
virial[4] += v[4];
virial[5] += v[5];
} else {
- if (i < nlocal) {
- virial[0] += THIRD*v[0];
- virial[1] += THIRD*v[1];
- virial[2] += THIRD*v[2];
- virial[3] += THIRD*v[3];
- virial[4] += THIRD*v[4];
- virial[5] += THIRD*v[5];
- }
- if (j < nlocal) {
- virial[0] += THIRD*v[0];
- virial[1] += THIRD*v[1];
- virial[2] += THIRD*v[2];
- virial[3] += THIRD*v[3];
- virial[4] += THIRD*v[4];
- virial[5] += THIRD*v[5];
- }
- if (k < nlocal) {
- virial[0] += THIRD*v[0];
- virial[1] += THIRD*v[1];
- virial[2] += THIRD*v[2];
- virial[3] += THIRD*v[3];
- virial[4] += THIRD*v[4];
- virial[5] += THIRD*v[5];
- }
+ double prefactor = 0.0;
+ if (i < nlocal) prefactor += 1.0;
+ if (j < nlocal) prefactor += 1.0;
+ if (k < nlocal) prefactor += 1.0;
+ virial[0] += prefactor*THIRD*v[0];
+ virial[1] += prefactor*THIRD*v[1];
+ virial[2] += prefactor*THIRD*v[2];
+ virial[3] += prefactor*THIRD*v[3];
+ virial[4] += prefactor*THIRD*v[4];
+ virial[5] += prefactor*THIRD*v[5];
}
}
@@ -277,6 +265,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
}
// per-atom centroid virial
+
if (cvflag_atom) {
// r0 = (r1+r2+r3)/3
@@ -303,6 +292,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
cvatom[i][7] += a1[2]*f1[0];
cvatom[i][8] += a1[2]*f1[1];
}
+
if (newton_bond || j < nlocal) {
double a2[3];
double f2[3];
@@ -326,6 +316,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
cvatom[j][7] += a2[2]*f2[0];
cvatom[j][8] += a2[2]*f2[1];
}
+
if (newton_bond || k < nlocal) {
double a3[3];
@@ -347,6 +338,105 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond,
}
}
+/* ----------------------------------------------------------------------
+ tally energy and virial into global and per-atom accumulators
+ virial = r1F1 + r2F2 + r3F3 + r4F4
+------------------------------------------------------------------------- */
+
+void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
+ double eangle,
+ double *f1, double *f2, double *f3, double *f4)
+{
+ double eanglefourth,v[6];
+
+ if (eflag_either) {
+ if (eflag_global) {
+ if (newton_bond) energy += eangle;
+ else {
+ eanglefourth = FOURTH*eangle;
+ if (i < nlocal) energy += eanglefourth;
+ if (j < nlocal) energy += eanglefourth;
+ if (k < nlocal) energy += eanglefourth;
+ }
+ }
+ if (eflag_atom) {
+ eanglefourth = FOURTH*eangle;
+ if (newton_bond || i < nlocal) eatom[i] += eanglefourth;
+ if (newton_bond || j < nlocal) eatom[j] += eanglefourth;
+ if (newton_bond || k < nlocal) eatom[k] += eanglefourth;
+ if (newton_bond || m < nlocal) eatom[m] += eanglefourth;
+ }
+ }
+
+ if (vflag_either) {
+ double **x = atom->x;
+ v[0] = x[i][0]*f1[0] + x[j][0]*f2[0] + x[k][0]*f3[0] + x[m][0]*f4[0];
+ v[1] = x[i][1]*f1[1] + x[j][1]*f2[1] + x[k][1]*f3[1] + x[m][1]*f4[1];
+ v[2] = x[i][2]*f1[2] + x[j][2]*f2[2] + x[k][2]*f3[2] + x[m][2]*f4[2];
+ v[3] = x[i][0]*f1[1] + x[j][0]*f2[1] + x[k][0]*f3[1] + x[m][0]*f4[1];
+ v[4] = x[i][0]*f1[2] + x[j][0]*f2[2] + x[k][0]*f3[2] + x[m][0]*f4[2];
+ v[5] = x[i][1]*f1[2] + x[j][1]*f2[2] + x[k][1]*f3[2] + x[m][1]*f4[2];
+
+ if (vflag_global) {
+ if (newton_bond) {
+ virial[0] += v[0];
+ virial[1] += v[1];
+ virial[2] += v[2];
+ virial[3] += v[3];
+ virial[4] += v[4];
+ virial[5] += v[5];
+ } else {
+ double prefactor = 0.0;
+ if (i < nlocal) prefactor += 1.0;
+ if (j < nlocal) prefactor += 1.0;
+ if (k < nlocal) prefactor += 1.0;
+ if (m < nlocal) prefactor += 1.0;
+ virial[0] += prefactor*FOURTH*v[0];
+ virial[1] += prefactor*FOURTH*v[1];
+ virial[2] += prefactor*FOURTH*v[2];
+ virial[3] += prefactor*FOURTH*v[3];
+ virial[4] += prefactor*FOURTH*v[4];
+ virial[5] += prefactor*FOURTH*v[5];
+ }
+ }
+
+ if (vflag_atom) {
+ if (newton_bond || i < nlocal) {
+ vatom[i][0] += FOURTH*v[0];
+ vatom[i][1] += FOURTH*v[1];
+ vatom[i][2] += FOURTH*v[2];
+ vatom[i][3] += FOURTH*v[3];
+ vatom[i][4] += FOURTH*v[4];
+ vatom[i][5] += FOURTH*v[5];
+ }
+ if (newton_bond || j < nlocal) {
+ vatom[j][0] += FOURTH*v[0];
+ vatom[j][1] += FOURTH*v[1];
+ vatom[j][2] += FOURTH*v[2];
+ vatom[j][3] += FOURTH*v[3];
+ vatom[j][4] += FOURTH*v[4];
+ vatom[j][5] += FOURTH*v[5];
+ }
+ if (newton_bond || k < nlocal) {
+ vatom[k][0] += FOURTH*v[0];
+ vatom[k][1] += FOURTH*v[1];
+ vatom[k][2] += FOURTH*v[2];
+ vatom[k][3] += FOURTH*v[3];
+ vatom[k][4] += FOURTH*v[4];
+ vatom[k][5] += FOURTH*v[5];
+ }
+ if (newton_bond || m < nlocal) {
+ vatom[m][0] += FOURTH*v[0];
+ vatom[m][1] += FOURTH*v[1];
+ vatom[m][2] += FOURTH*v[2];
+ vatom[m][3] += FOURTH*v[3];
+ vatom[m][4] += FOURTH*v[4];
+ vatom[m][5] += FOURTH*v[5];
+ }
+ }
+ }
+}
+
/* ---------------------------------------------------------------------- */
double Angle::memory_usage()
diff --git a/src/angle.h b/src/angle.h
index 3a6521003e..434986e042 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -77,6 +77,7 @@ class Angle : protected Pointers {
void ev_setup(int, int, int alloc = 1);
void ev_tally(int, int, int, int, int, double, double *, double *, double, double, double, double,
double, double);
+ void ev_tally4(int, int, int, int, int, int, double, double *, double *, double *, double *);
};
} // namespace LAMMPS_NS
diff --git a/src/atom.cpp b/src/atom.cpp
index 4135298673..86e2b1151b 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -203,6 +203,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
rho = drho = esph = desph = cv = nullptr;
vest = nullptr;
+ // AMOEBA package
+
+ maxspecial15 = 1;
+ nspecial15 = nullptr;
+ special15 = nullptr;
+
// DIELECTRIC package
area = ed = em = epsilon = curvature = q_unscaled = nullptr;
@@ -539,6 +545,11 @@ void Atom::peratom_create()
add_peratom("eff_plastic_strain_rate",&eff_plastic_strain_rate,DOUBLE,0);
add_peratom("damage",&damage,DOUBLE,0);
+ // AMOEBA package
+
+ add_peratom("nspecial15",&nspecial15,INT,0);
+ add_peratom_vary("special15",&special15,tagintsize,&maxspecial15,&nspecial15,0);
+
// DIELECTRIC package
add_peratom("area",&area,DOUBLE,0);
@@ -654,7 +665,8 @@ void Atom::set_atomflag_defaults()
mesont_flag = 0;
contact_radius_flag = smd_data_9_flag = smd_stress_flag = 0;
eff_plastic_strain_flag = eff_plastic_strain_rate_flag = 0;
-
+ nspecial15_flag = 0;
+
pdscale = 1.0;
}
diff --git a/src/atom.h b/src/atom.h
index e196d2d135..6389e688f6 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -161,6 +161,12 @@ class Atom : protected Pointers {
double *rho, *drho, *esph, *desph, *cv;
double **vest;
+ // AMOEBA package
+
+ int *nspecial15; // # of 1-5 neighs
+ tagint **special15; // IDs of 1-5 neighs of each atom
+ int maxspecial15; // special15[nlocal][maxspecial15]
+
// DIELECTRIC package
double *area, *ed, *em, *epsilon, *curvature, *q_unscaled;
@@ -198,6 +204,10 @@ class Atom : protected Pointers {
int contact_radius_flag, smd_data_9_flag, smd_stress_flag;
int eff_plastic_strain_flag, eff_plastic_strain_rate_flag;
+ // AMOEBA package
+
+ int nspecial15_flag;
+
// Peridynamics scale factor, used by dump cfg
double pdscale;
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 7df49f4bc4..e57046f638 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -31,7 +31,7 @@ enum{MOLECULE,CHARGE,RMASS,IVEC,DVEC,IARRAY,DARRAY};
FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
- nvalue(0), style(nullptr), index(nullptr), astyle(nullptr)
+ nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr)
{
if (narg < 4) error->all(FLERR,"Illegal fix property/atom command");
@@ -40,7 +40,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
nvalue = narg-iarg;
- style = new int[nvalue];
+ styles = new int[nvalue];
cols = new int[nvalue];
index = new int[nvalue];
@@ -58,7 +58,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
"already has molecule attribute");
if (molecule_flag)
error->all(FLERR,"Fix property/atom cannot specify mol twice");
- style[nvalue] = MOLECULE;
+ styles[nvalue] = MOLECULE;
cols[nvalue] = 0;
atom->molecule_flag = molecule_flag = 1;
values_peratom++;
@@ -69,7 +69,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix property/atom q when atom_style already has charge attribute");
if (q_flag)
error->all(FLERR,"Fix property/atom cannot specify q twice");
- style[nvalue] = CHARGE;
+ styles[nvalue] = CHARGE;
cols[nvalue] = 0;
atom->q_flag = q_flag = 1;
values_peratom++;
@@ -80,7 +80,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix property/atom rmass when atom_style already has rmass attribute");
if (rmass_flag)
error->all(FLERR,"Fix property/atom cannot specify rmass twice");
- style[nvalue] = RMASS;
+ styles[nvalue] = RMASS;
cols[nvalue] = 0;
atom->rmass_flag = rmass_flag = 1;
values_peratom++;
@@ -90,7 +90,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
// custom atom vector
} else if (utils::strmatch(arg[iarg],"^i_")) {
- style[nvalue] = IVEC;
+ styles[nvalue] = IVEC;
int flag,ncols;
index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols);
if (index[nvalue] >= 0)
@@ -102,7 +102,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
iarg++;
} else if (utils::strmatch(arg[iarg],"^d_")) {
- style[nvalue] = DVEC;
+ styles[nvalue] = DVEC;
int flag,ncols;
index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols);
if (index[nvalue] >= 0)
@@ -129,10 +129,10 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
if (arg[iarg][0] == 'i') {
which = 0;
- style[nvalue] = IARRAY;
+ styles[nvalue] = IARRAY;
} else {
which = 1;
- style[nvalue] = DARRAY;
+ styles[nvalue] = DARRAY;
}
index[nvalue] = atom->add_custom(&arg[iarg][3],which,ncols);
cols[nvalue] = ncols;
@@ -165,9 +165,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
if (border == 0) {
int flag = 0;
for (int i = 0; i < nvalue; i++)
- if (style[i] == MOLECULE
- || style[i] == CHARGE
- || style[i] == RMASS) flag = 1;
+ if (styles[i] == MOLECULE || styles[i] == CHARGE || styles[i] == RMASS)
+ flag = 1;
if (flag && comm->me == 0)
error->warning(FLERR,"Fix property/atom mol or charge or rmass "
"w/out ghost communication");
@@ -201,25 +200,25 @@ FixPropertyAtom::~FixPropertyAtom()
// set ptrs to a null pointer, so they no longer exist for Atom class
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE) {
+ if (styles[nv] == MOLECULE) {
atom->molecule_flag = 0;
memory->destroy(atom->molecule);
atom->molecule = nullptr;
- } else if (style[nv] == CHARGE) {
+ } else if (styles[nv] == CHARGE) {
atom->q_flag = 0;
memory->destroy(atom->q);
atom->q = nullptr;
- } else if (style[nv] == RMASS) {
+ } else if (styles[nv] == RMASS) {
atom->rmass_flag = 0;
memory->destroy(atom->rmass);
atom->rmass = nullptr;
- } else if (style[nv] == IVEC) {
+ } else if (styles[nv] == IVEC) {
atom->remove_custom(index[nv],0,cols[nv]);
- } else if (style[nv] == DVEC) {
+ } else if (styles[nv] == DVEC) {
atom->remove_custom(index[nv],1,cols[nv]);
- } else if (style[nv] == IARRAY) {
+ } else if (styles[nv] == IARRAY) {
atom->remove_custom(index[nv],0,cols[nv]);
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
atom->remove_custom(index[nv],1,cols[nv]);
}
}
@@ -291,21 +290,21 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, tagint
if ((m = atom->map(itag)) >= 0) {
for (j = 0; j < nvalue; j++) {
- if (style[j] == MOLECULE) {
+ if (styles[j] == MOLECULE) {
atom->molecule[m] = values.next_tagint();
- } else if (style[j] == CHARGE) {
+ } else if (styles[j] == CHARGE) {
atom->q[m] = values.next_double();
- } else if (style[j] == RMASS) {
+ } else if (styles[j] == RMASS) {
atom->rmass[m] = values.next_double();
- } else if (style[j] == IVEC) {
+ } else if (styles[j] == IVEC) {
atom->ivector[index[j]][m] = values.next_int();
- } else if (style[j] == DVEC) {
+ } else if (styles[j] == DVEC) {
atom->dvector[index[j]][m] = values.next_double();
- } else if (style[j] == IARRAY) {
+ } else if (styles[j] == IARRAY) {
ncol = cols[j];
for (k = 0; k < ncol; k++)
atom->iarray[index[j]][m][k] = values.next_int();
- } else if (style[j] == DARRAY) {
+ } else if (styles[j] == DARRAY) {
ncol = cols[j];
for (k = 0; k < ncol; k++)
atom->darray[index[j]][m][k] = values.next_double();
@@ -365,34 +364,34 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf)
int icol = 1;
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE) {
+ if (styles[nv] == MOLECULE) {
tagint *molecule = atom->molecule;
for (i = 0; i < nlocal; i++) buf[i][icol] = ubuf(molecule[i]).d;
icol++;
- } else if (style[nv] == CHARGE) {
+ } else if (styles[nv] == CHARGE) {
double *q = atom->q;
for (i = 0; i < nlocal; i++) buf[i][icol] = q[i];
icol++;
- } else if (style[nv] == RMASS) {
+ } else if (styles[nv] == RMASS) {
double *rmass = atom->rmass;
for (i = 0; i < nlocal; i++) buf[i][icol] = rmass[i];
icol++;
- } else if (style[nv] == IVEC) {
+ } else if (styles[nv] == IVEC) {
int *ivec = atom->ivector[index[nv]];
for (i = 0; i < nlocal; i++) buf[i][icol] = ubuf(ivec[i]).d;
icol++;
- } else if (style[nv] == DVEC) {
+ } else if (styles[nv] == DVEC) {
double *dvec = atom->dvector[index[nv]];
for (i = 0; i < nlocal; i++) buf[i][icol] = dvec[i];
icol++;
- } else if (style[nv] == IARRAY) {
+ } else if (styles[nv] == IARRAY) {
int **iarray = atom->iarray[index[nv]];
ncol = cols[nv];
for (i = 0; i < nlocal; i++)
for (k = 0; k < ncol; k++)
buf[i][icol+k] = ubuf(iarray[i][k]).d;
icol += ncol;
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
double **darray = atom->darray[index[nv]];
ncol = cols[nv];
for (i = 0; i < nlocal; i++)
@@ -412,19 +411,19 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf)
void FixPropertyAtom::write_data_section_keyword(int /*mth*/, FILE *fp)
{
- if (nvalue == 1 && style[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n");
- else if (nvalue == 1 && style[0] == CHARGE) fprintf(fp,"\nCharges\n\n");
+ if (nvalue == 1 && styles[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n");
+ else if (nvalue == 1 && styles[0] == CHARGE) fprintf(fp,"\nCharges\n\n");
else {
fprintf(fp,"\n%s #",id);
// write column hint as comment
for (int i = 0; i < nvalue; ++i) {
- if (style[i] == MOLECULE) fputs(" mol",fp);
- else if (style[i] == CHARGE) fputs(" q",fp);
- else if (style[i] == RMASS) fputs(" rmass",fp);
- else if (style[i] == IVEC) fprintf(fp," i_%s", atom->ivname[index[i]]);
- else if (style[i] == DVEC) fprintf(fp, " d_%s", atom->dvname[index[i]]);
- else if (style[i] == IARRAY) fprintf(fp, " i_%s", atom->ianame[index[i]]);
- else if (style[i] == DARRAY) fprintf(fp, " d_%s", atom->daname[index[i]]);
+ if (styles[i] == MOLECULE) fputs(" mol",fp);
+ else if (styles[i] == CHARGE) fputs(" q",fp);
+ else if (styles[i] == RMASS) fputs(" rmass",fp);
+ else if (styles[i] == IVEC) fprintf(fp," i_%s", atom->ivname[index[i]]);
+ else if (styles[i] == DVEC) fprintf(fp, " d_%s", atom->dvname[index[i]]);
+ else if (styles[i] == IARRAY) fprintf(fp, " i_%s", atom->ianame[index[i]]);
+ else if (styles[i] == DARRAY) fprintf(fp, " d_%s", atom->daname[index[i]]);
}
fputs("\n\n",fp);
}
@@ -446,22 +445,22 @@ void FixPropertyAtom::write_data_section(int /*mth*/, FILE *fp,
fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i);
icol = 1;
for (nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE)
+ if (styles[nv] == MOLECULE)
fprintf(fp," " TAGINT_FORMAT,(tagint) ubuf(buf[i][icol++]).i);
- else if (style[nv] == CHARGE)
+ else if (styles[nv] == CHARGE)
fprintf(fp," %g",buf[i][icol++]);
- else if (style[nv] == RMASS)
+ else if (styles[nv] == RMASS)
fprintf(fp," %g",buf[i][icol++]);
- else if (style[nv] == IVEC)
+ else if (styles[nv] == IVEC)
fprintf(fp," %d",(int) ubuf(buf[i][icol++]).i);
- else if (style[nv] == DVEC)
+ else if (styles[nv] == DVEC)
fprintf(fp," %g",buf[i][icol++]);
- else if (style[nv] == IARRAY) {
+ else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
fprintf(fp," %d",(int) ubuf(buf[i][icol+k]).i);
icol += ncol;
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
fprintf(fp," %g",buf[i][icol+k]);
@@ -480,13 +479,13 @@ double FixPropertyAtom::memory_usage()
{
double bytes = 0.0;
for (int m = 0; m < nvalue; m++) {
- if (style[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint);
- else if (style[m] == CHARGE) bytes = atom->nmax * sizeof(double);
- else if (style[m] == RMASS) bytes = atom->nmax * sizeof(double);
- else if (style[m] == IVEC) bytes = atom->nmax * sizeof(int);
- else if (style[m] == DVEC) bytes = atom->nmax * sizeof(double);
- else if (style[m] == IARRAY) bytes = atom->nmax * cols[m] * sizeof(int);
- else if (style[m] == DARRAY) bytes = atom->nmax * cols[m] * sizeof(double);
+ if (styles[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint);
+ else if (styles[m] == CHARGE) bytes = atom->nmax * sizeof(double);
+ else if (styles[m] == RMASS) bytes = atom->nmax * sizeof(double);
+ else if (styles[m] == IVEC) bytes = atom->nmax * sizeof(int);
+ else if (styles[m] == DVEC) bytes = atom->nmax * sizeof(double);
+ else if (styles[m] == IARRAY) bytes = atom->nmax * cols[m] * sizeof(int);
+ else if (styles[m] == DARRAY) bytes = atom->nmax * cols[m] * sizeof(double);
}
return bytes;
}
@@ -501,31 +500,31 @@ double FixPropertyAtom::memory_usage()
void FixPropertyAtom::grow_arrays(int nmax)
{
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE) {
+ if (styles[nv] == MOLECULE) {
memory->grow(atom->molecule,nmax,"atom:molecule");
size_t nbytes = (nmax-nmax_old) * sizeof(tagint);
memset(&atom->molecule[nmax_old],0,nbytes);
- } else if (style[nv] == CHARGE) {
+ } else if (styles[nv] == CHARGE) {
memory->grow(atom->q,nmax,"atom:q");
size_t nbytes = (nmax-nmax_old) * sizeof(double);
memset(&atom->q[nmax_old],0,nbytes);
- } else if (style[nv] == RMASS) {
+ } else if (styles[nv] == RMASS) {
memory->grow(atom->rmass,nmax,"atom:rmass");
size_t nbytes = (nmax-nmax_old) * sizeof(double);
memset(&atom->rmass[nmax_old],0,nbytes);
- } else if (style[nv] == IVEC) {
+ } else if (styles[nv] == IVEC) {
memory->grow(atom->ivector[index[nv]],nmax,"atom:ivector");
size_t nbytes = (nmax-nmax_old) * sizeof(int);
memset(&atom->ivector[index[nv]][nmax_old],0,nbytes);
- } else if (style[nv] == DVEC) {
+ } else if (styles[nv] == DVEC) {
memory->grow(atom->dvector[index[nv]],nmax,"atom:dvector");
size_t nbytes = (nmax-nmax_old) * sizeof(double);
memset(&atom->dvector[index[nv]][nmax_old],0,nbytes);
- } else if (style[nv] == IARRAY) {
+ } else if (styles[nv] == IARRAY) {
memory->grow(atom->iarray[index[nv]],nmax,cols[nv],"atom:iarray");
size_t nbytes = (nmax-nmax_old) * cols[nv] * sizeof(int);
if (nbytes) memset(&atom->iarray[index[nv]][nmax_old][0],0,nbytes);
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
memory->grow(atom->darray[index[nv]],nmax,cols[nv],"atom:darray");
size_t nbytes = (nmax-nmax_old) * cols[nv] * sizeof(double);
if (nbytes) memset(&atom->darray[index[nv]][nmax_old][0],0,nbytes);
@@ -544,21 +543,21 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
int k,ncol;
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE)
+ if (styles[nv] == MOLECULE)
atom->molecule[j] = atom->molecule[i];
- else if (style[nv] == CHARGE)
+ else if (styles[nv] == CHARGE)
atom->q[j] = atom->q[i];
- else if (style[nv] == RMASS)
+ else if (styles[nv] == RMASS)
atom->rmass[j] = atom->rmass[i];
- else if (style[nv] == IVEC)
+ else if (styles[nv] == IVEC)
atom->ivector[index[nv]][j] = atom->ivector[index[nv]][i];
- else if (style[nv] == DVEC)
+ else if (styles[nv] == DVEC)
atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i];
- else if (style[nv] == IARRAY) {
+ else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
@@ -576,37 +575,37 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf)
int m = 0;
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE) {
+ if (styles[nv] == MOLECULE) {
tagint *molecule = atom->molecule;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = ubuf(molecule[j]).d;
}
- } else if (style[nv] == CHARGE) {
+ } else if (styles[nv] == CHARGE) {
double *q = atom->q;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = q[j];
}
- } else if (style[nv] == RMASS) {
+ } else if (styles[nv] == RMASS) {
double *rmass = atom->rmass;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = rmass[j];
}
- } else if (style[nv] == IVEC) {
+ } else if (styles[nv] == IVEC) {
int *ivector = atom->ivector[index[nv]];
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = ubuf(ivector[j]).d;
}
- } else if (style[nv] == DVEC) {
+ } else if (styles[nv] == DVEC) {
double *dvector = atom->dvector[index[nv]];
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = dvector[j];
}
- } else if (style[nv] == IARRAY) {
+ } else if (styles[nv] == IARRAY) {
int **iarray = atom->iarray[index[nv]];
ncol = cols[nv];
for (i = 0; i < n; i++) {
@@ -614,7 +613,7 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf)
for (k = 0; k < ncol; k++)
buf[m++] = ubuf(iarray[j][k]).d;
}
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
double **darray = atom->darray[index[nv]];
ncol = cols[nv];
for (i = 0; i < n; i++) {
@@ -638,39 +637,39 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf)
int m = 0;
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE) {
+ if (styles[nv] == MOLECULE) {
tagint *molecule = atom->molecule;
last = first + n;
for (i = first; i < last; i++)
molecule[i] = (tagint) ubuf(buf[m++]).i;
- } else if (style[nv] == CHARGE) {
+ } else if (styles[nv] == CHARGE) {
double *q = atom->q;
last = first + n;
for (i = first; i < last; i++)
q[i] = buf[m++];
- } else if (style[nv] == RMASS) {
+ } else if (styles[nv] == RMASS) {
double *rmass = atom->rmass;
last = first + n;
for (i = first; i < last; i++)
rmass[i] = buf[m++];
- } else if (style[nv] == IVEC) {
+ } else if (styles[nv] == IVEC) {
int *ivector = atom->ivector[index[nv]];
last = first + n;
for (i = first; i < last; i++)
ivector[i] = (int) ubuf(buf[m++]).i;
- } else if (style[nv] == DVEC) {
+ } else if (styles[nv] == DVEC) {
double *dvector = atom->dvector[index[nv]];
last = first + n;
for (i = first; i < last; i++)
dvector[i] = buf[m++];
- } else if (style[nv] == IARRAY) {
+ } else if (styles[nv] == IARRAY) {
int **iarray = atom->iarray[index[nv]];
ncol = cols[nv];
last = first + n;
for (i = first; i < last; i++)
for (k = 0; k < ncol; k++)
iarray[i][k] = (int) ubuf(buf[m++]).i;
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
double **darray = atom->darray[index[nv]];
ncol = cols[nv];
last = first + n;
@@ -693,16 +692,16 @@ int FixPropertyAtom::pack_exchange(int i, double *buf)
int m = 0;
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
- else if (style[nv] == CHARGE) buf[m++] = atom->q[i];
- else if (style[nv] == RMASS) buf[m++] = atom->rmass[i];
- else if (style[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
- else if (style[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
- else if (style[nv] == IARRAY) {
+ if (styles[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
+ else if (styles[nv] == CHARGE) buf[m++] = atom->q[i];
+ else if (styles[nv] == RMASS) buf[m++] = atom->rmass[i];
+ else if (styles[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
+ else if (styles[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
+ else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = atom->darray[index[nv]][i][k];
@@ -722,21 +721,21 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
int m = 0;
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE)
+ if (styles[nv] == MOLECULE)
atom->molecule[nlocal] = (tagint) ubuf(buf[m++]).i;
- else if (style[nv] == CHARGE)
+ else if (styles[nv] == CHARGE)
atom->q[nlocal] = buf[m++];
- else if (style[nv] == RMASS)
+ else if (styles[nv] == RMASS)
atom->rmass[nlocal] = buf[m++];
- else if (style[nv] == IVEC)
+ else if (styles[nv] == IVEC)
atom->ivector[index[nv]][nlocal] = (int) ubuf(buf[m++]).i;
- else if (style[nv] == DVEC)
+ else if (styles[nv] == DVEC)
atom->dvector[index[nv]][nlocal] = buf[m++];
- else if (style[nv] == IARRAY) {
+ else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i;
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->darray[index[nv]][nlocal][k] = buf[m++];
@@ -760,16 +759,16 @@ int FixPropertyAtom::pack_restart(int i, double *buf)
int m = 1;
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
- else if (style[nv] == CHARGE) buf[m++] = atom->q[i];
- else if (style[nv] == RMASS) buf[m++] = atom->rmass[i];
- else if (style[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
- else if (style[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
- else if (style[nv] == IARRAY) {
+ if (styles[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
+ else if (styles[nv] == CHARGE) buf[m++] = atom->q[i];
+ else if (styles[nv] == RMASS) buf[m++] = atom->rmass[i];
+ else if (styles[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
+ else if (styles[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
+ else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = atom->darray[index[nv]][i][k];
@@ -796,21 +795,21 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth)
m++;
for (int nv = 0; nv < nvalue; nv++) {
- if (style[nv] == MOLECULE)
+ if (styles[nv] == MOLECULE)
atom->molecule[nlocal] = (tagint) ubuf(extra[nlocal][m++]).i;
- else if (style[nv] == CHARGE)
+ else if (styles[nv] == CHARGE)
atom->q[nlocal] = extra[nlocal][m++];
- else if (style[nv] == RMASS)
+ else if (styles[nv] == RMASS)
atom->rmass[nlocal] = extra[nlocal][m++];
- else if (style[nv] == IVEC)
+ else if (styles[nv] == IVEC)
atom->ivector[index[nv]][nlocal] = (int) ubuf(extra[nlocal][m++]).i;
- else if (style[nv] == DVEC)
+ else if (styles[nv] == DVEC)
atom->dvector[index[nv]][nlocal] = extra[nlocal][m++];
- else if (style[nv] == IARRAY) {
+ else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->iarray[index[nv]][nlocal][k] = (int) ubuf(extra[nlocal][m++]).i;
- } else if (style[nv] == DARRAY) {
+ } else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->darray[index[nv]][nlocal][k] = extra[nlocal][m++];
diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h
index 08cee7d94c..8580865e59 100644
--- a/src/fix_property_atom.h
+++ b/src/fix_property_atom.h
@@ -53,7 +53,7 @@ class FixPropertyAtom : public Fix {
protected:
int nvalue, border;
int molecule_flag, q_flag, rmass_flag; // flags for specific fields
- int *style; // style of each value, see enum
+ int *styles; // style of each value, see enum
int *index; // indices into atom custom data structs
int *cols; // columns per value, for arrays
char *astyle; // atom style at instantiation
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index e121cd8f08..351f4808b1 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -31,18 +31,17 @@ enum{UNKNOWN,GLOBAL,PERATOM};
FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
vstore(nullptr), astore(nullptr), rbuf(nullptr)
{
- if (narg != 6) error->all(FLERR,"Illegal fix store command");
+ if (narg != 6 && narg != 7) error->all(FLERR,"Illegal fix store command");
// 4th arg determines GLOBAL vs PERATOM values
- // syntax: id group style global nrow ncol
- // Nrow by Ncol array of global values
- // Ncol = 1 is vector, Ncol > 1 is array
- // syntax: id group style peratom 0/1 nvalues
+ // global syntax: id group style global n1 n2
+ // N2 = 1 is vector, N2 > 1 is array, no tensor allowed (yet)
+ // peratom syntax: id group style peratom 0/1 n1 n2 (n3), last arg optional
// 0/1 flag = not-store or store peratom values in restart file
+ // N2 = 1 and no n3 is vector, N2 > 1 and no n3 is array, N3 = tensor
// nvalues = # of peratom values, N = 1 is vector, N > 1 is array
disable = 0;
- nvalues = vecflag = 0;
flavor = UNKNOWN;
if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
@@ -52,35 +51,48 @@ vstore(nullptr), astore(nullptr), rbuf(nullptr)
// GLOBAL values are always written to restart file
// PERATOM restart_peratom is set by caller
+ vecflag = arrayflag = tensorflag = 0;
+
if (flavor == GLOBAL) {
restart_global = 1;
- nrow = utils::inumeric(FLERR,arg[4],false,lmp);
- ncol = utils::inumeric(FLERR,arg[5],false,lmp);
- if (nrow <= 0 || ncol <= 0)
- error->all(FLERR,"Illegal fix store command");
- vecflag = 0;
- if (ncol == 1) vecflag = 1;
+ n1 = utils::inumeric(FLERR,arg[4],false,lmp);
+ n2 = utils::inumeric(FLERR,arg[5],false,lmp);
+ if (narg == 7) error->all(FLERR,"Illegal fix store command");
+ if (n1 <= 0 || n2 <= 0) error->all(FLERR,"Illegal fix store command");
+ if (n2 == 1) vecflag = 1;
+ else arrayflag = 1;
+ nrow = n1;
+ ncol = n2;
}
+
if (flavor == PERATOM) {
restart_peratom = utils::inumeric(FLERR,arg[4],false,lmp);
- nvalues = utils::inumeric(FLERR,arg[5],false,lmp);
- if (restart_peratom < 0 or restart_peratom > 1 || nvalues <= 0)
+ n2 = utils::inumeric(FLERR,arg[5],false,lmp);
+ if (narg == 7) n3 = utils::inumeric(FLERR,arg[6],false,lmp);
+ else n3 = 1;
+ if (restart_peratom < 0 || restart_peratom > 1)
error->all(FLERR,"Illegal fix store command");
- vecflag = 0;
- if (nvalues == 1) vecflag = 1;
+ if (n2 <= 0 || n3 <= 0) error->all(FLERR,"Illegal fix store command");
+ if (n2 == 1 && narg == 6) vecflag = 1;
+ else if (narg == 6) arrayflag = 1;
+ else tensorflag = 1;
+ nvalues = n2*n3;
+ nbytes = n2*n3 * sizeof(double);
}
- vstore = nullptr;
- astore = nullptr;
+ vstore = NULL;
+ astore = NULL;
+ tstore = NULL;
- // allocate vector or array and restart buffer rbuf
+ // allocate data struct and restart buffer rbuf
// for PERATOM, register with Atom class
if (flavor == GLOBAL) {
- if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
- else memory->create(astore,nrow,ncol,"fix/store:astore");
- memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
+ if (vecflag) memory->create(vstore,n1,"fix/store:vstore");
+ else if (arrayflag) memory->create(astore,n1,n2,"fix/store:astore");
+ memory->create(rbuf,n1*n2+2,"fix/store:rbuf");
}
+
if (flavor == PERATOM) {
grow_arrays(atom->nmax);
atom->add_callback(Atom::GROW);
@@ -92,21 +104,31 @@ vstore(nullptr), astore(nullptr), rbuf(nullptr)
// PERATOM may be comm->exchanged before filled by caller
if (flavor == GLOBAL) {
- if (vecflag)
- for (int i = 0; i < nrow; i++) vstore[i] = 0.0;
- else
- for (int i = 0; i < nrow; i++)
- for (int j = 0; j < ncol; j++)
+ if (vecflag) {
+ for (int i = 0; i < n1; i++)
+ vstore[i] = 0.0;
+ } else if (arrayflag) {
+ for (int i = 0; i < n1; i++)
+ for (int j = 0; j < n2; j++)
astore[i][j] = 0.0;
+ }
}
+
if (flavor == PERATOM) {
int nlocal = atom->nlocal;
- if (vecflag)
- for (int i = 0; i < nlocal; i++) vstore[i] = 0.0;
- else
+ if (vecflag) {
+ for (int i = 0; i < nlocal; i++)
+ vstore[i] = 0.0;
+ } else if (arrayflag) {
for (int i = 0; i < nlocal; i++)
- for (int j = 0; j < nvalues; j++)
+ for (int j = 0; j < n2; j++)
astore[i][j] = 0.0;
+ } else if (tensorflag) {
+ for (int i = 0; i < nlocal; i++)
+ for (int j = 0; j < n2; j++)
+ for (int k = 0; k < n3; k++)
+ tstore[i][j][k] = 0.0;
+ }
maxexchange = nvalues;
}
}
@@ -124,6 +146,7 @@ FixStore::~FixStore()
memory->destroy(vstore);
memory->destroy(astore);
+ memory->destroy(tstore);
memory->destroy(rbuf);
}
@@ -141,7 +164,7 @@ int FixStore::setmask()
caller will do subsequent initialization
------------------------------------------------------------------------- */
-void FixStore::reset_global(int nrow_caller, int ncol_caller)
+ void FixStore::reset_global(int n1_caller, int n2_caller)
{
memory->destroy(vstore);
memory->destroy(astore);
@@ -149,29 +172,31 @@ void FixStore::reset_global(int nrow_caller, int ncol_caller)
vstore = nullptr;
astore = nullptr;
- vecflag = 0;
- if (ncol_caller == 1) vecflag = 1;
- nrow = nrow_caller;
- ncol = ncol_caller;
- if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
- else memory->create(astore,nrow,ncol,"fix/store:astore");
- memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
+ vecflag = arrayflag = 0;
+ if (n2_caller == 1) vecflag = 1;
+ else arrayflag = 1;
+
+ n1 = n1_caller;
+ n2 = n2_caller;
+ if (vecflag) memory->create(vstore,n1,"fix/store:vstore");
+ else if (arrayflag) memory->create(astore,n1,n2,"fix/store:astore");
+ memory->create(rbuf,n1*n2+2,"fix/store:rbuf");
}
/* ----------------------------------------------------------------------
- write global array to restart file
+ write global vector/array to restart file
------------------------------------------------------------------------- */
void FixStore::write_restart(FILE *fp)
{
- // fill rbuf with size and vec/array values
+ // fill rbuf with size and vector/array values
- rbuf[0] = nrow;
- rbuf[1] = ncol;
- if (vecflag) memcpy(&rbuf[2],vstore,sizeof(double)*nrow);
- else memcpy(&rbuf[2],&astore[0][0],sizeof(double)*nrow*ncol);
+ rbuf[0] = n1;
+ rbuf[1] = n2;
+ if (vecflag) memcpy(&rbuf[2],vstore,n1*sizeof(double));
+ else if (arrayflag) memcpy(&rbuf[2],&astore[0][0],n1*n2*sizeof(double));
- int n = nrow*ncol + 2;
+ int n = n1*n2 + 2;
if (comm->me == 0) {
int size = n * sizeof(double);
fwrite(&size,sizeof(int),1,fp);
@@ -188,33 +213,34 @@ void FixStore::restart(char *buf)
// first 2 values in buf are vec/array sizes
double *dbuf = (double *) buf;
- int nrow_restart = dbuf[0];
- int ncol_restart = dbuf[1];
+ int n1_restart = dbuf[0];
+ int n2_restart = dbuf[1];
// if size of vec/array has changed,
// means the restart file is setting size of vec or array and doing init
// because caller did not know size at time this fix was instantiated
// reallocate vstore or astore accordingly
- if (nrow != nrow_restart || ncol != ncol_restart) {
+ if (n1 != n1_restart || n2 != n2_restart) {
memory->destroy(vstore);
memory->destroy(astore);
memory->destroy(rbuf);
vstore = nullptr;
astore = nullptr;
- vecflag = 0;
- if (ncol_restart == 1) vecflag = 1;
- nrow = nrow_restart;
- ncol = ncol_restart;
- if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
- else memory->create(astore,nrow,ncol,"fix/store:astore");
- memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
+ vecflag = arrayflag = 0;
+ if (n2_restart == 1) vecflag = 1;
+ else arrayflag = 1;
+ n1 = n1_restart;
+ n2 = n2_restart;
+ if (vecflag) memory->create(vstore,n1,"fix/store:vstore");
+ else if (arrayflag) memory->create(astore,n1,n2,"fix/store:astore");
+ memory->create(rbuf,n1*n2+2,"fix/store:rbuf");
}
- int n = nrow*ncol;
+ int n = n1*n2;
if (vecflag) memcpy(vstore,&dbuf[2],n*sizeof(double));
- else memcpy(&astore[0][0],&dbuf[2],n*sizeof(double));
+ else if (arrayflag) memcpy(&astore[0][0],&dbuf[2],n*sizeof(double));
}
/* ----------------------------------------------------------------------
@@ -224,7 +250,8 @@ void FixStore::restart(char *buf)
void FixStore::grow_arrays(int nmax)
{
if (vecflag) memory->grow(vstore,nmax,"store:vstore");
- else memory->grow(astore,nmax,nvalues,"store:astore");
+ else if (arrayflag) memory->grow(astore,nmax,n2,"store:astore");
+ else if (tensorflag) memory->grow(tstore,nmax,n2,n3,"store:tstore");
}
/* ----------------------------------------------------------------------
@@ -235,10 +262,14 @@ void FixStore::copy_arrays(int i, int j, int /*delflag*/)
{
if (disable) return;
- if (vecflag) vstore[j] = vstore[i];
- else
+ if (vecflag) {
+ vstore[j] = vstore[i];
+ } else if (arrayflag) {
for (int m = 0; m < nvalues; m++)
astore[j][m] = astore[i][m];
+ } else if (tensorflag) {
+ memcpy(&tstore[j][0][0],&tstore[i][0][0],nbytes);
+ }
}
/* ----------------------------------------------------------------------
@@ -249,10 +280,15 @@ int FixStore::pack_exchange(int i, double *buf)
{
if (disable) return 0;
- if (vecflag) buf[0] = vstore[i];
- else
+ if (vecflag) {
+ buf[0] = vstore[i];
+ } else if (arrayflag) {
for (int m = 0; m < nvalues; m++)
buf[m] = astore[i][m];
+ } else if (tensorflag) {
+ memcpy(buf,&tstore[i][0][0],nbytes);
+ }
+
return nvalues;
}
@@ -264,10 +300,15 @@ int FixStore::unpack_exchange(int nlocal, double *buf)
{
if (disable) return 0;
- if (vecflag) vstore[nlocal] = buf[0];
- else
+ if (vecflag) {
+ vstore[nlocal] = buf[0];
+ } else if (arrayflag) {
for (int m = 0; m < nvalues; m++)
astore[nlocal][m] = buf[m];
+ } else if (tensorflag) {
+ memcpy(&tstore[nlocal][0][0],buf,nbytes);
+ }
+
return nvalues;
}
@@ -284,10 +325,16 @@ int FixStore::pack_restart(int i, double *buf)
// pack buf[0] this way because other fixes unpack it
buf[0] = nvalues+1;
- if (vecflag) buf[1] = vstore[i];
- else
+
+ if (vecflag) {
+ buf[1] = vstore[i];
+ } else if (arrayflag) {
for (int m = 0; m < nvalues; m++)
buf[m+1] = astore[i][m];
+ } else if (tensorflag) {
+ memcpy(&buf[1],&tstore[i][0][0],nbytes);
+ }
+
return nvalues+1;
}
@@ -308,10 +355,14 @@ void FixStore::unpack_restart(int nlocal, int nth)
for (int i = 0; i < nth; i++) m += static_cast (extra[nlocal][m]);
m++;
- if (vecflag) vstore[nlocal] = extra[nlocal][m];
- else
+ if (vecflag) {
+ vstore[nlocal] = extra[nlocal][m];
+ } else if (arrayflag) {
for (int i = 0; i < nvalues; i++)
astore[nlocal][i] = extra[nlocal][m++];
+ } else if (tensorflag) {
+ memcpy(&tstore[nlocal][0][0],&extra[nlocal][m],nbytes);
+ }
}
/* ----------------------------------------------------------------------
@@ -335,13 +386,13 @@ int FixStore::size_restart(int /*nlocal*/)
}
/* ----------------------------------------------------------------------
- memory usage of local atom-based array
+ memory usage of global or peratom atom-based array
------------------------------------------------------------------------- */
double FixStore::memory_usage()
{
double bytes = 0.0;
- if (flavor == GLOBAL) bytes += (double)nrow*ncol * sizeof(double);
- if (flavor == PERATOM) bytes += (double)atom->nmax*nvalues * sizeof(double);
+ if (flavor == GLOBAL) bytes += n1*n2 * sizeof(double);
+ if (flavor == PERATOM) bytes += atom->nmax*n2*n3 * sizeof(double);
return bytes;
}
diff --git a/src/fix_store.h b/src/fix_store.h
index a30e2d5c1f..16adb174c6 100644
--- a/src/fix_store.h
+++ b/src/fix_store.h
@@ -26,10 +26,10 @@ namespace LAMMPS_NS {
class FixStore : public Fix {
public:
- int nrow, ncol; // size of global data array
- int nvalues; // number of per-atom values
+ int nrow,ncol; // copy of n1,n2 for GLOBAL array for classes to access
double *vstore; // vector storage for GLOBAL or PERATOM
double **astore; // array storage for GLOBAL or PERATOM
+ double ***tstore; // tensor (3d array) storage for PERATOM
int disable; // 1 if operations (except grow) are currently disabled
FixStore(class LAMMPS *, int, char **);
@@ -52,10 +52,16 @@ class FixStore : public Fix {
double memory_usage();
private:
- int flavor; // GLOBAL or PERATOM
- int vecflag; // 1 if ncol=1 or nvalues=1
+ int flavor; // GLOBAL or PERATOM
+ int vecflag; // 1 if ncol=1 or nvalues=1
+ int arrayflag; // 1 if a 2d array (vector per atom)
+ int tensorflag; // 1 if a 3d array (array per atom)
- double *rbuf; // restart buffer for GLOBAL vec/array
+ int n1,n2,n3; // size of 3d dims of data struct
+ int nvalues; // number of per-atom values
+ int nbytes; // number of per-atom bytes
+
+ double *rbuf; // restart buffer for GLOBAL vec/array/tensor
};
} // namespace LAMMPS_NS
diff --git a/src/force.cpp b/src/force.cpp
index 0f5d49e9c8..b1cf212f68 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -47,8 +47,9 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
special_lj[1] = special_lj[2] = special_lj[3] = 0.0;
special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
special_angle = special_dihedral = 0;
+ special_onefive = 0;
special_extra = 0;
-
+
dielectric = 1.0;
qqr2e_lammps_real = 332.06371; // these constants are toggled
qqr2e_charmm_real = 332.0716; // by new CHARMM pair styles
@@ -755,7 +756,8 @@ void Force::set_special(int narg, char **arg)
special_lj[1] = special_lj[2] = special_lj[3] = 0.0;
special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
special_angle = special_dihedral = 0;
-
+ special_onefive = 0;
+
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"amber") == 0) {
@@ -824,6 +826,15 @@ void Force::set_special(int narg, char **arg)
else if (strcmp(arg[iarg+1],"yes") == 0) special_dihedral = 1;
else error->all(FLERR,"Illegal special_bonds command");
iarg += 2;
+ } else if (strcmp(arg[iarg],"one/five") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
+ if (strcmp(arg[iarg+1],"no") == 0) special_onefive = 0;
+ else if (strcmp(arg[iarg+1],"yes") == 0) special_onefive = 1;
+ else error->all(FLERR,"Illegal special_bonds command");
+ if (special_onefive && atom->nspecial15_flag == 0)
+ error->all(FLERR,"Cannot set special_bonds one/five if "
+ "atom style does not support it");
+ iarg += 2;
} else error->all(FLERR,"Illegal special_bonds command");
}
diff --git a/src/force.h b/src/force.h
index 09e13c7bd1..54e0938bc7 100644
--- a/src/force.h
+++ b/src/force.h
@@ -115,7 +115,8 @@ class Force : protected Pointers {
int special_dihedral; // 0 if defined dihedrals are ignored
// 1 if only weight 1,4 atoms if in a dihedral
int special_extra; // extra space for added bonds
-
+ int special_onefive; // 0 if 1-5 neighbors are not stored, 1 if yes
+
Force(class LAMMPS *);
~Force();
void init();
diff --git a/src/input.cpp b/src/input.cpp
index 50e0d45aa0..611a240ffc 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1815,6 +1815,7 @@ void Input::special_bonds()
double lj3 = force->special_lj[3];
double coul2 = force->special_coul[2];
double coul3 = force->special_coul[3];
+ int onefive = force->special_onefive;
int angle = force->special_angle;
int dihedral = force->special_dihedral;
@@ -1825,6 +1826,7 @@ void Input::special_bonds()
if (domain->box_exist && atom->molecular == Atom::MOLECULAR) {
if (lj2 != force->special_lj[2] || lj3 != force->special_lj[3] ||
coul2 != force->special_coul[2] || coul3 != force->special_coul[3] ||
+ onefive != force->special_onefive ||
angle != force->special_angle ||
dihedral != force->special_dihedral) {
Special special(lmp);
diff --git a/src/memory.h b/src/memory.h
index 5171a4a718..67aadfe26f 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -361,10 +361,10 @@ class Memory : protected Pointers {
array = nullptr;
}
- /* ----------------------------------------------------------------------
- create a 3d array with
- 1st index from n1lo to n1hi inclusive,
- 2nd index from n2lo to n2hi inclusive,
+/* ----------------------------------------------------------------------
+ create a 3d array with all 3 indices offset
+ 1st index from n1lo to n1hi inclusive
+ 2nd index from n2lo to n2hi inclusive
3rd index from n3lo to n3hi inclusive
cannot grow it
------------------------------------------------------------------------- */
@@ -512,8 +512,8 @@ class Memory : protected Pointers {
array = nullptr;
}
- /* ----------------------------------------------------------------------
- create a 4d array with indices
+/* ----------------------------------------------------------------------
+ create a 4d array with indices 2,3,4 offset
2nd index from n2lo to n2hi inclusive
3rd index from n3lo to n3hi inclusive
4th index from n4lo to n4hi inclusive
@@ -545,8 +545,8 @@ class Memory : protected Pointers {
return nullptr;
}
- /* ----------------------------------------------------------------------
- free a 4d array with indices 2,3, and 4 offset
+/* ----------------------------------------------------------------------
+ free a 4d array with indices 2,3,4 offset
------------------------------------------------------------------------- */
template
@@ -560,7 +560,55 @@ class Memory : protected Pointers {
array = nullptr;
}
- /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
+ create a 4d array with indices 1,2,3 offset
+ 1st index from n1lo to n2hi inclusive
+ 2nd index from n3lo to n3hi inclusive
+ 3rd index from n4lo to n4hi inclusive
+ cannot grow it
+------------------------------------------------------------------------- */
+
+ template
+ TYPE ****create4d_offset_last(TYPE ****&array, int n1lo, int n1hi,
+ int n2lo, int n2hi, int n3lo, int n3hi, int n4,
+ const char *name)
+ {
+ int n1 = n1hi - n1lo + 1;
+ int n2 = n2hi - n2lo + 1;
+ int n3 = n3hi - n3lo + 1;
+ create(array,n1,n2,n3,n4,name);
+
+ bigint m = ((bigint) n1) * n2;
+ for (bigint i = 0; i < m; i++) array[0][i] -= n3lo;
+ for (int i = 0; i < n1; i++) array[i] -= n2lo;
+ array -= n1lo;
+ return array;
+ }
+
+ template
+ TYPE ****create4d_offset_last(TYPE *****& /*array*/, int /*n1lo*/, int /*n1hi*/,
+ int /*n2lo*/, int /*n2hi*/,
+ int /*n3lo*/, int /*n3hi*/, int /*n4*/,
+ const char *name)
+ {fail(name); return nullptr;}
+
+/* ----------------------------------------------------------------------
+ free a 4d array with indices 1,2,3 offset
+------------------------------------------------------------------------- */
+
+ template
+ void destroy4d_offset_last(TYPE ****&array,
+ int n1_offset, int n2_offset, int n3_offset)
+ {
+ if (array == nullptr) return;
+ sfree(&array[n1_offset][n2_offset][n3_offset][0]);
+ sfree(&array[n1_offset][n2_offset][n3_offset]);
+ sfree(&array[n1_offset][n2_offset]);
+ sfree(&array[n1_offset]);
+ array = nullptr;
+ }
+
+/* ----------------------------------------------------------------------
create a 5d array
------------------------------------------------------------------------- */
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index b7217926ca..0ee4051d4b 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -493,8 +493,8 @@ void Neighbor::init()
// flag = 0 if both LJ/Coulomb special values are 0.0
// flag = 1 if both LJ/Coulomb special values are 1.0
// flag = 2 otherwise or if KSpace solver is enabled
- // pairwise portion of KSpace solver uses all 1-2,1-3,1-4 neighbors
- // or selected Coulomb-approixmation pair styles require it
+ // b/c pairwise portion of KSpace solver uses all 1-2,1-3,1-4 neighbors
+ // some Coulomb-approximation pair styles also require it (below)
if (force->special_lj[1] == 0.0 && force->special_coul[1] == 0.0)
special_flag[1] = 0;
@@ -514,10 +514,10 @@ void Neighbor::init()
special_flag[3] = 1;
else special_flag[3] = 2;
- // We cannot remove special neighbors with kspace or kspace-like pair styles
- // as the exclusion needs to remove the full coulomb and not the damped interaction.
- // Special treatment is required for hybrid pair styles since Force::pair_match()
- // will only return a non-null pointer if there is only one substyle of the kind.
+ // cannot remove special neighbors with kspace or kspace-like pair styles
+ // b/c exclusion needs to remove the full coulomb and not the damped interaction
+ // special treatment required for hybrid pair styles since Force::pair_match()
+ // will only return a non-NULL pointer if there is only one substyle of the kind
if (force->kspace) {
special_flag[1] = special_flag[2] = special_flag[3] = 2;
@@ -526,7 +526,8 @@ void Neighbor::init()
if (ph) {
int flag=0;
for (int isub=0; isub < ph->nstyles; ++isub) {
- if (force->pair_match("coul/wolf",0,isub)
+ if (force->pair_match("amoeba",0,isub)
+ || force->pair_match("coul/wolf",0,isub)
|| force->pair_match("coul/dsf",0,isub)
|| force->pair_match("coul/exclude",0)
|| force->pair_match("thole",0,isub))
@@ -535,7 +536,8 @@ void Neighbor::init()
if (flag)
special_flag[1] = special_flag[2] = special_flag[3] = 2;
} else {
- if (force->pair_match("coul/wolf",0)
+ if (force->pair_match("amoeba",0)
+ || force->pair_match("coul/wolf",0)
|| force->pair_match("coul/dsf",0)
|| force->pair_match("coul/exclude",0)
|| force->pair_match("thole",0))
diff --git a/src/pair.h b/src/pair.h
index f37c0732ed..5f3230f23b 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -190,6 +190,12 @@ class Pair : protected Pointers {
virtual void unpack_forward_comm(int, int, double *) {}
virtual int pack_reverse_comm(int, int, double *) { return 0; }
virtual void unpack_reverse_comm(int, int *, double *) {}
+
+ virtual void pack_forward_grid(int, void *, int, int *) {}
+ virtual void unpack_forward_grid(int, void *, int, int *) {}
+ virtual void pack_reverse_grid(int, void *, int, int *) {}
+ virtual void unpack_reverse_grid(int, void *, int, int *) {}
+
virtual double memory_usage();
void set_copymode(int value) { copymode = value; }
diff --git a/src/special.cpp b/src/special.cpp
index dcc0d0c0ad..316979377d 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -35,7 +35,7 @@ Special::Special(LAMMPS *lmp) : Pointers(lmp)
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
- onetwo = onethree = onefour = nullptr;
+ onetwo = onethree = onefour = onefive = NULL;
}
/* ---------------------------------------------------------------------- */
@@ -45,12 +45,13 @@ Special::~Special()
memory->destroy(onetwo);
memory->destroy(onethree);
memory->destroy(onefour);
+ memory->destroy(onefive);
}
/* ----------------------------------------------------------------------
- create 1-2, 1-3, 1-4 lists of topology neighbors
- store in onetwo, onethree, onefour for each atom
- store 3 counters in nspecial[i]
+ create 1-2, 1-3, 1-4 lists of topology neighbors, 1-5 list is optional
+ store in onetwo, onethree, onefour, onefive for each atom
+ store first 3 counters in nspecial[i], and 4th in nspecial15[i]
------------------------------------------------------------------------- */
void Special::build()
@@ -69,9 +70,14 @@ void Special::build()
utils::logmesg(lmp,mesg);
}
+ // set onefive_flag if special_bonds command set it
+
+ onefive_flag = force->special_onefive;
+
// initialize nspecial counters to 0
int **nspecial = atom->nspecial;
+ int *nspecial15 = atom->nspecial15;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
@@ -80,6 +86,10 @@ void Special::build()
nspecial[i][2] = 0;
}
+ if (onefive_flag) {
+ for (int i = 0; i < nlocal; i++) nspecial15[i] = 0;
+ }
+
// setup atomIDs and procowner vectors in rendezvous decomposition
atom_owners();
@@ -96,8 +106,10 @@ void Special::build()
utils::logmesg(lmp,"{:>6} = max # of 1-2 neighbors\n",maxall);
// done if special_bond weights for 1-3, 1-4 are set to 1.0
-
- if (force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 &&
+ // onefive_flag must also be off, else 1-4 is needed to create 1-5
+
+ if (!onefive_flag &&
+ force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 &&
force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
dedup();
combine();
@@ -119,8 +131,10 @@ void Special::build()
utils::logmesg(lmp,"{:>6} = max # of 1-3 neighbors\n",maxall);
// done if special_bond weights for 1-4 are set to 1.0
-
- if (force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
+ // onefive_flag must also be off, else 1-4 is needed to create 1-5
+
+ if (!onefive_flag &&
+ force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
dedup();
if (force->special_angle) angle_trim();
combine();
@@ -141,7 +155,17 @@ void Special::build()
if (me == 0)
utils::logmesg(lmp,"{:>6} = max # of 1-4 neighbors\n",maxall);
- // finish processing the onetwo, onethree, onefour lists
+ // optionally store 1-5 neighbors
+ // tally nspecial15[i] = # of 1-5 neighbors of atom i
+ // create onefive[i] = list of 1-5 neighbors for atom i
+
+ if (onefive_flag) {
+ onefive_build();
+ if (me == 0)
+ utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-5 neighbors\n",maxall));
+ }
+
+ // finish processing the onetwo, onethree, onefour, onefive lists
dedup();
if (force->special_angle) angle_trim();
@@ -150,7 +174,6 @@ void Special::build()
fix_alteration();
memory->destroy(procowner);
memory->destroy(atomIDs);
-
timer_output(time1);
}
@@ -450,7 +473,7 @@ void Special::onefour_build()
// setup input buf to rendezvous comm
// datums = pairs of onethree and onetwo partners where onethree is unknown
// these pairs are onefour neighbors
- // datum = onetwo ID, onetwo ID
+ // datum = onethree ID, onetwo ID
// owning proc for each datum = onethree ID % nprocs
nsend = 0;
@@ -521,8 +544,113 @@ void Special::onefour_build()
memory->sfree(outbuf);
}
+/* ----------------------------------------------------------------------
+ optional onefive build
+ uses rendezvous comm
+------------------------------------------------------------------------- */
+
+void Special::onefive_build()
+{
+ int i,j,k,m,proc;
+
+ int **nspecial = atom->nspecial;
+ int *nspecial15 = atom->nspecial15;
+ int nlocal = atom->nlocal;
+
+ // nsend = # of my datums to send
+
+ int nsend = 0;
+ for (i = 0; i < nlocal; i++) {
+ for (j = 0; j < nspecial[i][2]; j++) {
+ m = atom->map(onefour[i][j]);
+ if (m < 0 || m >= nlocal) nsend += nspecial[i][0];
+ }
+ }
+
+ int *proclist;
+ memory->create(proclist,nsend,"special:proclist");
+ PairRvous *inbuf = (PairRvous *)
+ memory->smalloc((bigint) nsend*sizeof(PairRvous),"special:inbuf");
+
+ // setup input buf to rendezvous comm
+ // datums = pairs of onefour and onetwo partners where onefour is unknown
+ // these pairs are onefive neighbors
+ // datum = onefour ID, onetwo ID
+ // owning proc for each datum = onefour ID % nprocs
+
+ nsend = 0;
+ for (i = 0; i < nlocal; i++) {
+ for (j = 0; j < nspecial[i][2]; j++) {
+ m = atom->map(onefour[i][j]);
+ if (m >= 0 && m < nlocal) continue;
+ proc = onefour[i][j] % nprocs;
+ for (k = 0; k < nspecial[i][0]; k++) {
+ proclist[nsend] = proc;
+ inbuf[nsend].atomID = onefour[i][j];
+ inbuf[nsend].partnerID = onetwo[i][k];
+ nsend++;
+ }
+ }
+ }
+
+ // perform rendezvous operation
+
+ char *buf;
+ int nreturn = comm->rendezvous(RVOUS,nsend,(char *) inbuf,sizeof(PairRvous),
+ 0,proclist,
+ rendezvous_pairs,0,buf,sizeof(PairRvous),
+ (void *) this);
+ PairRvous *outbuf = (PairRvous *) buf;
+
+ memory->destroy(proclist);
+ memory->sfree(inbuf);
+
+ // set nspecial15 and onefive for all owned atoms
+ // based on owned info plus rendezvous output info
+ // output datums = pairs of atoms that are 1-5 neighbors
+
+ for (i = 0; i < nlocal; i++) {
+ for (j = 0; j < nspecial[i][2]; j++) {
+ m = atom->map(onefour[i][j]);
+ if (m >= 0 && m < nlocal) nspecial15[m] += nspecial[i][0];
+ }
+ }
+
+ for (m = 0; m < nreturn; m++) {
+ i = atom->map(outbuf[m].atomID);
+ nspecial15[i]++;
+ }
+
+ int max = 0;
+ for (i = 0; i < nlocal; i++)
+ max = MAX(max,nspecial15[i]);
+
+ MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+ memory->create(onefive,nlocal,maxall,"special:onefive");
+
+ for (i = 0; i < nlocal; i++) nspecial15[i] = 0;
+
+ for (i = 0; i < nlocal; i++) {
+ for (j = 0; j < nspecial[i][2]; j++) {
+ m = atom->map(onefour[i][j]);
+ if (m < 0 || m >= nlocal) continue;
+ for (k = 0; k < nspecial[i][0]; k++) {
+ onefive[m][nspecial15[m]++] = onetwo[i][k];
+ }
+ }
+ }
+
+ for (m = 0; m < nreturn; m++) {
+ i = atom->map(outbuf[m].atomID);
+ onefive[i][nspecial15[i]++] = outbuf[m].partnerID;
+ }
+
+ memory->sfree(outbuf);
+}
+
/* ----------------------------------------------------------------------
remove duplicates within each of onetwo, onethree, onefour individually
+ also dedup onefive if enabled
------------------------------------------------------------------------- */
void Special::dedup()
@@ -536,15 +664,18 @@ void Special::dedup()
// use map to cull duplicates
// exclude original atom explicitly
- // adjust onetwo, onethree, onefour values to reflect removed duplicates
+ // adjust onetwo, onethree, onefour, onefive values to remove duplicates
// must unset map for each atom
int **nspecial = atom->nspecial;
+ int *nspecial15 = atom->nspecial15;
tagint *tag = atom->tag;
int nlocal = atom->nlocal;
int unique;
+ // dedup onetwo
+
for (i = 0; i < nlocal; i++) {
unique = 0;
atom->map_one(tag[i],0);
@@ -560,6 +691,8 @@ void Special::dedup()
for (j = 0; j < unique; j++) atom->map_one(onetwo[i][j],-1);
}
+ // dedup onethree
+
for (i = 0; i < nlocal; i++) {
unique = 0;
atom->map_one(tag[i],0);
@@ -574,6 +707,8 @@ void Special::dedup()
atom->map_one(tag[i],-1);
for (j = 0; j < unique; j++) atom->map_one(onethree[i][j],-1);
}
+
+ // dedup onefour
for (i = 0; i < nlocal; i++) {
unique = 0;
@@ -590,6 +725,25 @@ void Special::dedup()
for (j = 0; j < unique; j++) atom->map_one(onefour[i][j],-1);
}
+ // dedup onefive
+
+ if (onefive_flag) {
+ for (i = 0; i < nlocal; i++) {
+ unique = 0;
+ atom->map_one(tag[i],0);
+ for (j = 0; j < nspecial15[i]; j++) {
+ m = onefive[i][j];
+ if (atom->map(m) < 0) {
+ onefive[i][unique++] = m;
+ atom->map_one(m,0);
+ }
+ }
+ nspecial15[i] = unique;
+ atom->map_one(tag[i],-1);
+ for (j = 0; j < unique; j++) atom->map_one(onefive[i][j],-1);
+ }
+ }
+
// re-create map
atom->map_init(0);
@@ -601,6 +755,7 @@ void Special::dedup()
concatenate onetwo, onethree, onefour into master atom->special list
remove duplicates between 3 lists, leave dup in first list it appears in
convert nspecial[0], nspecial[1], nspecial[2] into cumulative counters
+ if 1-5 is enabled, reset nspecial15/special15 to remove dups with 1-2,1-3,1-4
------------------------------------------------------------------------- */
void Special::combine()
@@ -612,6 +767,7 @@ void Special::combine()
MPI_Comm_rank(world,&me);
int **nspecial = atom->nspecial;
+ int *nspecial15 = atom->nspecial15;
tagint *tag = atom->tag;
int nlocal = atom->nlocal;
@@ -624,13 +780,15 @@ void Special::combine()
atom->map_clear();
// unique = # of unique nspecial neighbors of one atom
+ // unique15 = ditto for 1-5 interactions
// cull duplicates using map to check for them
// exclude original atom explicitly
// must unset map for each atom
- int unique;
+ int unique,unique15;
int maxspecial = 0;
-
+ int maxspecial15 = 0;
+
for (i = 0; i < nlocal; i++) {
unique = 0;
atom->map_one(tag[i],0);
@@ -659,15 +817,30 @@ void Special::combine()
maxspecial = MAX(maxspecial,unique);
+ if (onefive_flag) {
+ unique15 = 0;
+ for (j = 0; j < nspecial15[i]; j++) {
+ m = onefive[i][j];
+ if (atom->map(m) < 0) {
+ unique15++;
+ atom->map_one(m,0);
+ }
+ }
+ maxspecial15 = MAX(maxspecial15,unique15);
+ }
+
atom->map_one(tag[i],-1);
for (j = 0; j < nspecial[i][0]; j++) atom->map_one(onetwo[i][j],-1);
for (j = 0; j < nspecial[i][1]; j++) atom->map_one(onethree[i][j],-1);
for (j = 0; j < nspecial[i][2]; j++) atom->map_one(onefour[i][j],-1);
+ if (onefive_flag)
+ for (j = 0; j < nspecial15[i]; j++) atom->map_one(onefive[i][j],-1);
}
- // if atom->maxspecial has been updated before, make certain
- // we do not reset it to a smaller value. Since atom->maxspecial
- // is initialized to 1, this ensures that it is larger than zero.
+ // if atom->maxspecial has been updated before,
+ // make certain it is not reset to a smaller value
+ // since atom->maxspecial is initialized to 1,
+ // this ensures that it stays larger than zero
maxspecial = MAX(atom->maxspecial,maxspecial);
@@ -702,12 +875,23 @@ void Special::combine()
memory->create(atom->special,atom->nmax,atom->maxspecial,"atom:special");
}
- tagint **special = atom->special;
+ // if 1-5 is enabled, similarly compute global maxspecial15 and reallocate
+
+ if (onefive_flag) {
+ maxspecial15 = MAX(atom->maxspecial15,maxspecial15);
+ MPI_Allreduce(&maxspecial15,&atom->maxspecial15,1,MPI_INT,MPI_MAX,world);
+ memory->destroy(atom->special15);
+ memory->create(atom->special15,atom->nmax,atom->maxspecial15,"atom:special15");
+ }
// ----------------------------------------------------
// fill special array with 1-2, 1-3, 1-4 neighs for each atom
+ // optionally fill special15 array with 1-5 neighs
// ----------------------------------------------------
+ tagint **special = atom->special;
+ tagint **special15 = atom->special15;
+
// again use map to cull duplicates
// exclude original atom explicitly
// adjust nspecial[i] values to reflect removed duplicates
@@ -744,8 +928,22 @@ void Special::combine()
}
nspecial[i][2] = unique;
+ if (onefive_flag) {
+ unique15 = 0;
+ for (j = 0; j < nspecial15[i]; j++) {
+ m = onefive[i][j];
+ if (atom->map(m) < 0) {
+ special15[i][unique15++] = m;
+ atom->map_one(m,0);
+ }
+ }
+ nspecial15[i] = unique15;
+ }
+
atom->map_one(tag[i],-1);
for (j = 0; j < nspecial[i][2]; j++) atom->map_one(special[i][j],-1);
+ if (onefive_flag)
+ for (j = 0; j < nspecial15[i]; j++) atom->map_one(special15[i][j],-1);
}
// re-create map
diff --git a/src/special.h b/src/special.h
index 8fb39ea563..db78d71aa1 100644
--- a/src/special.h
+++ b/src/special.h
@@ -27,7 +27,8 @@ class Special : protected Pointers {
private:
int me, nprocs;
int maxall;
- tagint **onetwo, **onethree, **onefour;
+ int onefive_flag;
+ tagint **onetwo,**onethree,**onefour,**onefive;
// data used by rendezvous callback methods
@@ -51,6 +52,7 @@ class Special : protected Pointers {
void onetwo_build_newton_off();
void onethree_build();
void onefour_build();
+ void onefive_build();
void dedup();
void angle_trim();
diff --git a/tools/README b/tools/README
index eb329e27cd..ce301aef67 100644
--- a/tools/README
+++ b/tools/README
@@ -48,6 +48,7 @@ singularity Singularity container descriptions suitable for LAMMPS de
smd convert Smooth Mach Dynamics triangles to VTK
spin perform a cubic polynomial interpolation of a GNEB MEP
swig Interface file and demo scripts for SWIG wrappers for the LAMMPS C library interface
+tinker2lmp.py convert Tinker input files to LAMMPS input files
valgrind suppression files for use with valgrind's memcheck tool
vim add-ons to VIM editor for editing LAMMPS input scripts
xmgrace a collection of scripts to generate xmgrace plots
diff --git a/tools/tinker2lmp.py b/tools/tinker2lmp.py
new file mode 100644
index 0000000000..3f5bb90f8a
--- /dev/null
+++ b/tools/tinker2lmp.py
@@ -0,0 +1,913 @@
+#!/bin/env python
+
+# convert a Tinker XYZ file + PRM file to a LAMMPS data file
+
+# Syntax: python tinker2lmp.py -switch args -switch args ...
+# -xyz file = Tinker XYZ file name (required)
+# -amoeba file = AMOEBA PRM force field file name (required, or hippo)
+# -hippo file = HIPPO PRM force field file name (required, or amoeba)
+# -data file = LAMMPS data file to output (required)
+# -nopbc = non-periodic system (default)
+# -pbc xhi yhi zhi = periodic system from 0 to hi in each dimension (optional)
+
+import sys,os,math
+path = os.environ["LAMMPS_PYTHON_TOOLS"]
+sys.path.append(path)
+from data import data
+
+BIG = 1.0e20
+DELTA = 0.001 # delta on LAMMPS shrink-wrap box size, in Angstroms
+
+# ----------------------
+# methods and classes
+# ----------------------
+
+# print an error message and exit
+
+def error(txt=""):
+ if not txt:
+ print "Syntax: tinker2lmp.py -switch args ..."
+ print " -xyz file"
+ print " -amoeba file"
+ print " -hippo file"
+ print " -data file"
+ print " -nopbc"
+ print " -pbc xhi yhi zhi"
+ else: print "ERROR:",txt
+ sys.exit()
+
+# read and store values from a Tinker xyz file
+
+class XYZfile:
+ def __init__(self,file):
+ lines = open(file,'r').readlines()
+ natoms = int(lines[0].split()[0])
+ id = []
+ type = []
+ x = []
+ y = []
+ z = []
+ bonds = []
+
+ for line in lines[1:natoms+1]:
+ words = line.split()
+ id.append(int(words[0]))
+ x.append(words[2])
+ y.append(words[3])
+ z.append(words[4])
+ type.append(int(words[5]))
+ blist = words[6:]
+ blist = [int(one) for one in blist]
+ bonds.append(blist)
+
+ self.natoms = natoms
+ self.id = id
+ self.type = type
+ self.x = x
+ self.y = y
+ self.z = z
+ self.bonds = bonds
+
+ # triplet of atoms in an angle = atom 1,2,3
+ # atom2 is center atom
+ # nbonds = number of atoms which atom2 is bonded to
+ # hcount = # of H atoms which atom2 is bonded to, excluding atom1 and atom3
+
+ def angle_hbond_count(self,atom1,atom2,atom3,lmptype,lmpmass):
+ bondlist = self.bonds[atom2-1]
+ nbonds = len(bondlist)
+
+ hcount = 0
+ for bondID in bondlist:
+ if atom1 == bondID: continue
+ if atom3 == bondID: continue
+ massone = lmpmass[lmptype[bondID-1]-1]
+ if int(massone+0.5) == 1: hcount += 1
+
+ return nbonds,hcount
+
+# read and store select values from a Tinker force field PRM file
+# ntypes = # of Tinker types
+# per-type values: class and mass
+# scalar force field params in Force Field Definition section
+# bond, angle, dihedral coeffs indexed by Tinker classes
+
+class PRMfile:
+ def __init__(self,file):
+ lines = open(file,'r').readlines()
+ self.nlines = len(lines)
+ self.lines = lines
+
+ self.force_field_definition()
+ self.classes,self.masses = self.peratom()
+ self.polgroup = self.polarize()
+ self.bondparams = self.bonds()
+ self.angleparams = self.angles()
+ self.bondangleparams = self.bondangles()
+ self.torsionparams = self.torsions()
+ self.ntypes = len(self.masses)
+
+ def force_field_definition(self):
+ iline = self.find_section("Force Field Definition")
+ iline += 3
+ while iline < self.nlines:
+ words = self.lines[iline].split()
+ if len(words):
+ if words[0].startswith("###########"): break
+ if words[0] == "bond-cubic": self.bond_cubic = float(words[1])
+ elif words[0] == "bond-quartic": self.bond_quartic = float(words[1])
+ elif words[0] == "angle-cubic": self.angle_cubic = float(words[1])
+ elif words[0] == "angle-quartic": self.angle_quartic = float(words[1])
+ elif words[0] == "angle-pentic": self.angle_pentic = float(words[1])
+ elif words[0] == "angle-sextic": self.angle_sextic = float(words[1])
+ iline += 1
+
+ def peratom(self):
+ classes = []
+ masses = []
+ iline = self.find_section("Atom Type Definitions")
+ if iline < 0: return classes,masses
+ iline += 3
+ while iline < self.nlines:
+ words = self.lines[iline].split()
+ if len(words):
+ if words[0].startswith("###########"): break
+ # NOTE: assumes atom entries are numbered consecutively
+ if words[0] == "atom":
+ classes.append(int(words[2]))
+ masses.append(float(words[-2]))
+ iline += 1
+ return classes,masses
+
+ def polarize(self):
+ polgroup = []
+ iline = self.find_section("Dipole Polarizability Parameters")
+ if iline < 0: return polgroup
+ iline += 3
+ while iline < self.nlines:
+ words = self.lines[iline].split()
+ if len(words):
+ if words[0].startswith("###########"): break
+ # trim off any end-of-line comments
+ if "!!" in words: words = words[:words.index("!!")]
+ # NOTE: assumes polarize entries are numbered consecutively
+ if words[0] == "polarize":
+ if amoeba: bondtypes = words[4:]
+ if hippo: bondtypes = words[3:]
+ bondtypes = [int(one) for one in bondtypes]
+ polgroup.append(bondtypes)
+ iline += 1
+ return polgroup
+
+ # convert PRMfile params to LAMMPS bond_style class2 params
+
+ def bonds(self):
+ params = []
+ iline = self.find_section("Bond Stretching Parameters")
+ if iline < 0: return params
+ iline += 3
+ while iline < self.nlines:
+ words = self.lines[iline].split()
+ if len(words):
+ if words[0].startswith("###########"): break
+ if words[0] == "bond":
+ class1 = int(words[1])
+ class2 = int(words[2])
+ value1 = float(words[3])
+ value2 = float(words[4])
+ lmp1 = value2
+ lmp2 = value1
+ lmp3 = self.bond_cubic * value1
+ lmp4 = self.bond_quartic * value1
+ params.append((class1,class2,lmp1,lmp2,lmp3,lmp4))
+ iline += 1
+ return params
+
+ # convert PRMfile params to LAMMPS angle_style class2/p6 params
+ # line may have prefactor plus 1,2,3 angle0 params
+ # save prefactor/angle0 pairs as option 1,2,3
+
+ def angles(self):
+ r2d = 180.0 / math.pi
+ params = []
+ iline = self.find_section("Angle Bending Parameters")
+ if iline < 0: return params
+ iline += 3
+ while iline < self.nlines:
+ words = self.lines[iline].split()
+ if len(words):
+ if words[0].startswith("###########"): break
+ if words[0] == "angle" or words[0] == "anglep":
+ if words[0] == "angle": pflag = 0
+ if words[0] == "anglep": pflag = 1
+
+ class1 = int(words[1])
+ class2 = int(words[2])
+ class3 = int(words[3])
+ value1 = float(words[4])
+ value2 = float(words[5])
+ option1 = ()
+ option2 = ()
+ option3 = ()
+
+ lmp1 = value2
+ lmp2 = value1
+ lmp3 = self.angle_cubic * value1 * r2d
+ lmp4 = self.angle_quartic * value1 * r2d*r2d
+ lmp5 = self.angle_pentic * value1 * r2d*r2d*r2d
+ lmp6 = self.angle_sextic * value1 * r2d*r2d*r2d*r2d
+
+ option1 = (pflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+
+ if len(words) >= 7:
+ value3 = float(words[6])
+ lmp1 = value3
+ option2 = (pflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+
+ if len(words) == 8:
+ value4 = float(words[7])
+ lmp1 = value4
+ option3 = (pflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+
+ if not option2 and not option3:
+ params.append((class1,class2,class3,[option1]))
+ elif not option3:
+ params.append((class1,class2,class3,[option1,option2]))
+ else:
+ params.append((class1,class2,class3,[option1,option2,option3]))
+
+ iline += 1
+ return params
+
+ # convert PRMfile params to LAMMPS angle_style class2/p6 bondangle params
+ # lmp3,lmp4 = equilibrium bond lengths for 2 bonds in angle
+ # need to find these values in self.bondparams
+ # put them in a dictionary for efficient searching
+
+ def bondangles(self):
+ params = []
+ iline = self.find_section("Stretch Bend Parameters")
+ if iline < 0: return params
+ iline += 3
+
+ bdict = {}
+ for m,params in enumerate(self.bondparams):
+ bdict[(params[0],params[1])] = params[2]
+
+ while iline < self.nlines:
+ words = self.lines[iline].split()
+ if len(words):
+ if words[0].startswith("###########"): break
+ if words[0] == "strbnd":
+ class1 = int(words[1])
+ class2 = int(words[2])
+ class3 = int(words[3])
+ value1 = float(words[4])
+ value2 = float(words[5])
+ lmp1 = value1
+ lmp2 = value2
+ lmp3 = lmp4 = 0.0
+ if (class2,class1) in bdict: lmp3 = bdict[(class2,class1)]
+ if (class1,class2) in bdict: lmp3 = bdict[(class1,class2)]
+ if (class2,class3) in bdict: lmp4 = bdict[(class2,class3)]
+ if (class3,class2) in bdict: lmp4 = bdict[(class3,class2)]
+ if lmp3 == 0.0 or lmp4 == 0.0:
+ print "Bond in BondAngle term not found",class1,class2,class3
+ sys.exit()
+ params.append((class1,class2,class3,lmp1,lmp2,lmp3,lmp4))
+ iline += 1
+ return params
+
+ def torsions(self):
+ params = []
+ iline = self.find_section("Torsional Parameters")
+ if iline < 0: return params
+ iline += 3
+ while iline < self.nlines:
+ words = self.lines[iline].split()
+ if len(words):
+ if words[0].startswith("###########"): break
+ if words[0] == "torsion":
+ class1 = int(words[1])
+ class2 = int(words[2])
+ class3 = int(words[3])
+ class4 = int(words[4])
+ value1 = words[5]
+ value2 = words[6]
+ value3 = words[7]
+ value4 = words[8]
+ value5 = words[9]
+ value6 = words[10]
+ value7 = words[11]
+ value8 = words[12]
+ value9 = words[13]
+ params.append((class1,class2,class3,class4,
+ value1,value2,value3,value4,value5,
+ value6,value7,value8,value9))
+ iline += 1
+ return params
+
+ def find_section(self,txt):
+ txt = "## %s ##" % txt
+ for iline,line in enumerate(self.lines):
+ if txt in line: return iline
+ return -1
+
+# ----------------------------------------
+# main program
+# ----------------------------------------
+
+args = sys.argv[1:]
+narg = len(args)
+
+# process args
+
+amoeba = hippo = 0
+xyzfile = ""
+prmfile = ""
+datafile = ""
+pbcflag = 0
+
+iarg = 0
+while iarg < narg:
+ if args[iarg] == "-xyz":
+ if iarg + 2 > narg: error()
+ xyzfile = args[iarg+1]
+ iarg += 2
+ elif args[iarg] == "-amoeba":
+ if iarg + 2 > narg: error()
+ amoeba = 1
+ prmfile = args[iarg+1]
+ iarg += 2
+ elif args[iarg] == "-hippo":
+ if iarg + 2 > narg: error()
+ hippo = 1
+ prmfile = args[iarg+1]
+ iarg += 2
+ elif args[iarg] == "-data":
+ if iarg + 2 > narg: error()
+ datafile = args[iarg+1]
+ iarg += 2
+ elif args[iarg] == "-nopbc":
+ pbcflag = 0
+ iarg += 1
+ elif args[iarg] == "-pbc":
+ if iarg + 4 > narg: error()
+ pbcflag = 1
+ xhi = float(args[iarg+1])
+ yhi = float(args[iarg+2])
+ zhi = float(args[iarg+3])
+ boxhi = [xhi,yhi,zhi]
+ iarg += 4
+ else: error()
+
+# error check
+
+if not xyzfile: error("xyzfile not specified")
+if not prmfile: error("prmfile not specified")
+if not datafile: error("datafile not specified")
+
+# read Tinker xyz and prm files
+
+xyz = XYZfile(xyzfile)
+prm = PRMfile(prmfile)
+
+# create LAMMPS box bounds based on pbcflag
+
+natoms = xyz.natoms
+x = xyz.x
+y = xyz.y
+z = xyz.z
+
+if pbcflag:
+ boxlo = [0,0,0]
+else:
+ xlo = ylo = zlo = BIG
+ xhi = yhi = zhi = -BIG
+ for i in xrange(natoms):
+ xlo = min(xlo,float(x[i]))
+ ylo = min(ylo,float(y[i]))
+ zlo = min(zlo,float(z[i]))
+ xhi = max(xhi,float(x[i]))
+ yhi = max(yhi,float(y[i]))
+ zhi = max(zhi,float(z[i]))
+ boxlo = [xlo-DELTA,ylo-DELTA,zlo-DELTA]
+ boxhi = [xhi+DELTA,yhi+DELTA,zhi+DELTA]
+
+# ----------------------------------------
+# create LAMMPS atom types for each unique Tinker per-type mass
+# NOTE: maybe should assign LAMMPS types in a different way,
+# e.g. one LAMMPS type for each used Tinker type
+# ----------------------------------------
+
+# ntypes = # of LAMMPS atoms types = unique Tinker masses
+# lmptype = which LAMMPS type for each atom (1 to Ntypes)
+# lmpmass = list of per-type masses
+# ttype = list of Tinker types for each atom (1 to prm.ntypes)
+# tink2lmp = mapping of Tinker types to LAMMPS types
+
+natoms = xyz.natoms
+ttype = xyz.type
+tmasses = prm.masses
+
+ntypes = 0
+lmptype = []
+lmpmass = []
+tink2lmp = {}
+
+for itype in ttype:
+ if itype not in tink2lmp:
+ mass = tmasses[itype-1]
+ if mass not in lmpmass:
+ ntypes += 1
+ lmpmass.append(mass)
+ jtype = ntypes
+ else: jtype = lmpmass.index(mass) + 1
+ tink2lmp[itype] = jtype
+ lmptype.append(tink2lmp[itype])
+
+# ----------------------------------------
+# identify molecules from Tinker bond connectivity
+# ----------------------------------------
+
+# molID = which molecule each atom is in (1 to Nmol)
+# use stack to store IDs of atoms to recursively loop over
+
+natoms = xyz.natoms
+id = xyz.id
+bonds = xyz.bonds
+
+molID = natoms*[0]
+nmol = 0
+
+for i in id:
+ if molID[i-1] > 0: continue
+ nmol += 1
+ molID[i-1] = nmol
+ stack = [i]
+ while stack:
+ j = stack.pop()
+ for k in bonds[j-1]:
+ if molID[k-1] == 0:
+ molID[k-1] = nmol
+ stack.append(k)
+
+# ----------------------------------------
+# create lists of bonds, angles, dihedrals
+# ----------------------------------------
+
+# create blist = list of bonds
+# avoid double counting by requiring atom1 < atom2
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+blist = []
+
+for atom1 in id:
+ for atom2 in bonds[atom1-1]:
+ if atom1 < atom2:
+ blist.append((atom1,atom2))
+
+# create alist = list of angles
+# generate topology by double loop over bonds of center atom2
+# avoid double counting by requiring atom1 < atom3
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+alist = []
+
+for atom2 in id:
+ for atom1 in bonds[atom2-1]:
+ for atom3 in bonds[atom2-1]:
+ if atom3 == atom1: continue
+ if atom1 < atom3:
+ alist.append((atom1,atom2,atom3))
+
+# create dlist = list of dihedrals
+# generate topology via triple loop over neighbors of dihedral atom2
+# double loop over bonds of atom2
+# additional loop over bonds of atom3
+# avoid double counting by requiring atom1 < atom3
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+dlist = []
+
+for atom2 in id:
+ for atom1 in bonds[atom2-1]:
+ for atom3 in bonds[atom2-1]:
+ if atom3 == atom1: continue
+ for atom4 in bonds[atom3-1]:
+ if atom4 == atom2 or atom4 == atom1: continue
+ if atom1 < atom3:
+ dlist.append((atom1,atom2,atom3,atom4))
+
+# ----------------------------------------
+# create lists of bond/angle/dihedral types
+# ----------------------------------------
+
+# generate btype = LAMMPS type of each bond
+# generate bparams = LAMMPS params for each bond type
+# flags[i] = which LAMMPS bond type (1-N) the Ith Tinker PRM file bond is
+# 0 = none
+# convert prm.bondparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.bondparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+bdict = {}
+for m,params in enumerate(prm.bondparams):
+ bdict[(params[0],params[1])] = (m,params)
+
+flags = len(prm.bondparams)*[0]
+btype = []
+bparams = []
+
+for atom1,atom2 in blist:
+ type1 = type[atom1-1]
+ type2 = type[atom2-1]
+ c1 = classes[type1-1]
+ c2 = classes[type2-1]
+
+ if (c1,c2) in bdict: m,params = bdict[(c1,c2)]
+ elif (c2,c1) in bdict: m,params = bdict[(c2,c1)]
+ else:
+ print "Bond not found",atom1,atom2,c1,c2
+ sys.exit()
+
+ if not flags[m]:
+ v1,v2,v3,v4 = params[2:]
+ bparams.append((v1,v2,v3,v4))
+ flags[m] = len(bparams)
+ btype.append(flags[m])
+
+# generate atype = LAMMPS type of each angle
+# generate aparams = LAMMPS params for each angle type
+# generate baparams = LAMMPS bond-angle params for each angle type
+# flags[i] = which LAMMPS angle type (1-N) the Tinker FF file angle I is
+# 0 = none
+# Tinker FF file angle entries can have 1, 2, or 3 options
+# noptions = total # of Tinker FF file entries with options included
+# convert prm.angleparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.angleparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+adict = {}
+noptions = 0
+for m,params in enumerate(prm.angleparams):
+ adict[(params[0],params[1],params[2])] = (noptions,params)
+ n = len(params[3])
+ noptions += n
+
+flags = noptions*[0]
+#baflags = len(baprm)*[0]
+atype = []
+aparams = []
+baparams = []
+
+#DEBUG
+opcount = 0
+
+for atom1,atom2,atom3 in alist:
+ type1 = type[atom1-1]
+ type2 = type[atom2-1]
+ type3 = type[atom3-1]
+ c1 = classes[type1-1]
+ c2 = classes[type2-1]
+ c3 = classes[type3-1]
+
+ if (c1,c2,c3) in adict or (c3,c2,c1) in adict:
+ if (c1,c2,c3) in adict: m,params = adict[(c1,c2,c3)]
+ if (c3,c2,c1) in adict: m,params = adict[(c3,c2,c1)]
+
+ # params is a sequence of 1 or 2 or 3 options
+ # which = which of 1,2,3 options this atom triplet matches
+ # for which = 2 or 3, increment m to index correct position in flags
+ # how match is determined:
+ # if 2 options:
+ # require atom2 have 3 bond partners, including atom1 and atom3
+ # option 1 if additional bond is not to an H atom
+ # option 2 if additional bond is to an H atom
+ # if 3 options:
+ # require atom2 have 4 bond partners, including atom1 and atom3
+ # option 1 if neither of 2 additional bonds is to an H atom
+ # option 2 if one of 2 additional bonds is to an H atom
+ # option 3 if both of 2 additional bonds is to an H atom
+
+ # DEBUG
+ debugflag = 0
+
+ if len(params[3]) == 1:
+ which = 1
+
+ elif len(params[3]) == 2:
+ nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
+
+ if nbonds != 3:
+ print "Center angle atom has wrong bond count"
+ print " angle atom IDs:",atom1,atom2,atom3
+ print " angle atom classes:",c1,c2,c3
+ print " Tinker FF file param options:",len(params[3])
+ print " Nbonds and hydrogen count:",nbonds,hcount
+ #sys.exit() // NOTE: allow this for now
+
+ if hcount == 0: which = 1
+ elif hcount == 1:
+ which = 2
+ m += 1
+
+ print "3-bond angle"
+ print " angle atom IDs:",atom1,atom2,atom3
+ print " angle atom classes:",c1,c2,c3
+ print " Tinker FF file param options:",len(params[3])
+ print " Nbonds and hydrogen count:",nbonds,hcount
+ print " which:",which,m
+
+ # DEBUG
+ debugflag = 1
+ opcount += 1
+
+ elif len(params[3]) == 3:
+ nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
+
+ if nbonds != 4:
+ print "Center angle atom has wrong bond count"
+ print " angle atom IDs:",atom1,atom2,atom3
+ print " angle atom classes:",c1,c2,c3
+ print " Tinker FF file param options:",len(params[3])
+ print " Nbonds and hydrogen count:",nbonds,hcount
+ #sys.exit() // NOTE: allow this for now
+
+ if hcount == 0: which = 1
+ elif hcount == 1:
+ which = 2
+ m += 1
+ elif hcount == 2:
+ which = 3
+ m += 2
+
+ print "4-bond angle"
+ print " angle atom IDs:",atom1,atom2,atom3
+ print " angle atom classes:",c1,c2,c3
+ print " Tinker FF file param options:",len(params[3])
+ print " Nbonds and hydrogen count:",nbonds,hcount
+ print " which:",which,m
+
+ # DEBUG
+ debugflag = 1
+ opcount += 1
+
+ else:
+ print "Angle not found",atom1,atom2,atom3,c1,c2,c3
+ sys.exit()
+
+ if not flags[m]:
+ pflag,v1,v2,v3,v4,v5,v6 = params[3][which-1]
+ # DEBUG single line
+ if debugflag: pflag = 2
+ aparams.append((pflag,v1,v2,v3,v4,v5,v6))
+ flags[m] = len(aparams)
+ atype.append(flags[m])
+
+print "OPTION angles",opcount
+
+ # NOTE: baparams may need to be flipped if match is 3,2,1 instead of 1,2,3
+
+ # NOTE: mismatch between angle and bondangle params may not be handled right
+ # should be a new LAMMPS type if either angle or bondangle params do not match?
+ #for m,params in enumerate(baprm):
+ # c1,c2,c3,v1,v2,v3,v4 = params
+ # if (c1 == class1 and c2 == class2 and c3 == class3) or \
+ # (c1 == class3 and c2 == class2 and c3 == class1):
+ # found += 1
+ # if baflags[m]:
+ # continue
+ # #atype.append(baflags[m])
+ # else:
+ # baparams.append((v1,v2,v3,v4))
+ # baflags[m] = len(baparams)
+ # #atype.append(baflags[m])
+ # break
+ # if found != 1: print "Not found",atom1,atom2,atom3,class1,class2,class3
+
+# generate dtype = LAMMPS type of each dihedral
+# generate dparams = LAMMPS params for each dihedral type
+# flags[i] = which LAMMPS dihedral type (1-N) the Tinker FF file dihedral I is
+# 0 = none
+# convert prm.torsionparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.torsionparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+ddict = {}
+for m,params in enumerate(prm.torsionparams):
+ ddict[(params[0],params[1],params[2],params[3])] = (m,params)
+
+flags = len(prm.torsionparams)*[0]
+dtype = []
+dparams = []
+
+for atom1,atom2,atom3,atom4 in dlist:
+ type1 = type[atom1-1]
+ type2 = type[atom2-1]
+ type3 = type[atom3-1]
+ type4 = type[atom4-1]
+ c1 = classes[type1-1]
+ c2 = classes[type2-1]
+ c3 = classes[type3-1]
+ c4 = classes[type4-1]
+
+ if (c1,c2,c3,c4) in ddict: m,params = ddict[(c1,c2,c3,c4)]
+ elif (c4,c3,c2,c1) in ddict: m,params = ddict[(c4,c3,c2,c1)]
+ else:
+ print "Dihedral not found",atom1,atom2,atom3,atom4,c1,c2,c3,c4
+ sys.exit()
+
+ if not flags[m]:
+ v1,v2,v3,v4,v5,v6,v7,v8,v9 = params[4:]
+ dparams.append((v1,v2,v3,v4,v5,v6,v7,v8,v9))
+ flags[m] = len(dparams)
+ dtype.append(flags[m])
+
+# ----------------------------------------
+# assign each atom to a Tinker group
+# NOTE: doing this inside LAMMPS now
+# comment out unless need to test
+# ----------------------------------------
+
+# ngroup = # of groups
+# tgroup[i] = groupID (1 to Ngroups) for each atom
+# use stack to store IDs of atoms to recursively loop over
+# do not set tgroup for an atom if already assigned to a group
+# only add atoms J (bonded to M) to stack
+# whose Tinker type is in polgroup list for atom M's Tinker type
+
+#natoms = xyz.natoms
+#id = xyz.id
+#bonds = xyz.bonds
+#ttype = xyz.type
+#polgroup = prm.polgroup
+
+#tgroup = natoms*[0]
+#ngroups = 0
+
+#for i in id:
+# if tgroup[i-1] > 0: continue
+#
+# ngroups += 1
+# groupID = ngroups
+# stack = [i]
+# while stack:
+# m = stack.pop()
+# if tgroup[m-1] > 0: continue
+# tgroup[m-1] = groupID
+# for j in bonds[m-1]:
+# if tgroup[j-1] > 0: continue
+# if ttype[j-1] not in polgroup[ttype[m-1]-1]: continue
+# stack.append(j)
+
+# ----------------------------------------
+# write LAMMPS data file via Pizza.py data class
+# ----------------------------------------
+
+d = data()
+
+natoms = xyz.natoms
+id = xyz.id
+x = xyz.x
+y = xyz.y
+z = xyz.z
+ttype = xyz.type
+
+nbonds = len(blist)
+nangles = len(alist)
+ndihedrals = len(dlist)
+
+# data file header values
+
+d.title = "LAMMPS data file created from Tinker %s and %s files\n" % \
+ (xyzfile,prmfile)
+
+d.headers["atoms"] = natoms
+d.headers["atom types"] = ntypes
+
+d.headers["xlo xhi"] = (boxlo[0],boxhi[0])
+d.headers["ylo yhi"] = (boxlo[1],boxhi[1])
+d.headers["zlo zhi"] = (boxlo[2],boxhi[2])
+
+# data file sections
+
+lines = []
+for i,mass in enumerate(lmpmass):
+ line = "%d %s" % (i+1,mass)
+ lines.append(line+'\n')
+d.sections["Masses"] = lines
+
+lines = []
+for i,one in enumerate(id):
+ line = "%d %d %d %g %s %s %s" % (one,molID[i],lmptype[i],0.0,x[i],y[i],z[i])
+ lines.append(line+'\n')
+d.sections["Atoms"] = lines
+
+lines = []
+for i,one in enumerate(ttype):
+ # comment out inclusion of Tinker group, now done by LAMMPS
+ #line = "%d %d %d" % (id[i],one,tgroup[i])
+ line = "%d %d" % (id[i],one)
+ lines.append(line+'\n')
+d.sections["Tinker Types"] = lines
+
+if nbonds:
+ d.headers["bonds"] = len(blist)
+ d.headers["bond types"] = len(bparams)
+
+ lines = []
+ for i,one in enumerate(bparams):
+ strone = [str(single) for single in one]
+ line = "%d %s" % (i+1,' '.join(strone))
+ lines.append(line+'\n')
+ d.sections["Bond Coeffs"] = lines
+
+ lines = []
+ for i,one in enumerate(blist):
+ line = "%d %d %d %d" % (i+1,btype[i],one[0],one[1])
+ lines.append(line+'\n')
+ d.sections["Bonds"] = lines
+
+if nangles:
+ d.headers["angles"] = len(alist)
+ d.headers["angle types"] = len(aparams)
+
+ lines = []
+ for i,one in enumerate(aparams):
+ strone = [str(single) for single in one]
+ line = "%d %s" % (i+1,' '.join(strone))
+ lines.append(line+'\n')
+ d.sections["Angle Coeffs"] = lines
+
+ #lines = []
+ #for i,one in enumerate(aparams):
+ # line = "%d %g %g %g" % (i+1,0.0,0.0,0.0)
+ # lines.append(line+'\n')
+ #d.sections["BondBond Coeffs"] = lines
+
+ #lines = []
+ #for i,one in enumerate(aparams):
+ # line = "%d %g %g %g %g" % (i+1,0.0,0.0,0.0,0.0)
+ # lines.append(line+'\n')
+ # d.sections["BondAngle Coeffs"] = lines
+
+ lines = []
+ for i,one in enumerate(alist):
+ line = "%d %d %d %d %d" % (i+1,atype[i],one[0],one[1],one[2])
+ lines.append(line+'\n')
+ d.sections["Angles"] = lines
+
+if ndihedrals:
+ d.headers["dihedrals"] = len(dlist)
+ d.headers["dihedral types"] = len(dparams)
+
+ lines = []
+ for i,one in enumerate(dparams):
+ line = "%d %s" % (i+1,' '.join(one))
+ lines.append(line+'\n')
+ d.sections["Dihedral Coeffs"] = lines
+
+ lines = []
+ for i,one in enumerate(dlist):
+ line = "%d %d %d %d %d %d" % (i+1,dtype[i],one[0],one[1],one[2],one[3])
+ lines.append(line+'\n')
+ d.sections["Dihedrals"] = lines
+
+d.write(datafile)
+
+# print stats to screen
+
+print "Natoms =",natoms
+print "Ntypes =",ntypes
+print "Tinker XYZ types =",len(tink2lmp)
+print "Tinker PRM types =",prm.ntypes
+#print "Tinker groups =",ngroups
+print "Nmol =",nmol
+print "Nbonds =",len(blist)
+print "Nangles =",len(alist)
+print "Ndihedrals =",len(dlist)
+print "Nbondtypes =",len(bparams)
+print "Nangletypes =",len(aparams)
+print "Ndihedraltypes =",len(dparams)