From b2b807f9b92e239864365845d329e72d5645f23f Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 25 Aug 2021 13:53:31 -0600 Subject: [PATCH] initial version of AMOEBA/HIPPO force field files --- doc/src/Howto_amoeba.rst | 126 + doc/src/pair_amoeba.rst | 223 + examples/README | 1 + examples/amoeba/amoeba_ubiquitin.key | 17 + examples/amoeba/amoeba_ubiquitin.prm | 11583 +++++++ examples/amoeba/amoeba_water.key | 9 + examples/amoeba/amoeba_water.prm | 159 + examples/amoeba/data.ubiquitin | 31673 ++++++++++++++++++++ examples/amoeba/data.water_box | 1980 ++ examples/amoeba/data.water_dimer.amoeba | 54 + examples/amoeba/data.water_dimer.hippo | 54 + examples/amoeba/data.water_hexamer.amoeba | 90 + examples/amoeba/data.water_hexamer.hippo | 90 + examples/amoeba/hippo_water.key | 9 + examples/amoeba/hippo_water.prm | 319 + examples/amoeba/in.ubiquitin | 105 + examples/amoeba/in.water_box | 106 + examples/amoeba/in.water_dimer | 104 + examples/amoeba/in.water_hexamer | 103 + examples/amoeba/ubiquitin.xyz | 9738 ++++++ examples/amoeba/water_box.xyz | 649 + examples/amoeba/water_dimer.xyz | 7 + examples/amoeba/water_hexamer.xyz | 19 + src/KSPACE/gridcomm.cpp | 83 +- src/KSPACE/gridcomm.h | 19 +- src/KSPACE/msm.cpp | 40 +- src/KSPACE/msm_cg.cpp | 45 +- src/KSPACE/pppm.cpp | 28 +- src/KSPACE/pppm_cg.cpp | 20 +- src/KSPACE/pppm_dipole.cpp | 12 +- src/KSPACE/pppm_dipole_spin.cpp | 12 +- src/KSPACE/pppm_disp.cpp | 88 +- src/KSPACE/pppm_stagger.cpp | 20 +- src/Makefile | 1 + src/angle.cpp | 138 +- src/angle.h | 1 + src/atom.cpp | 14 +- src/atom.h | 10 + src/fix_property_atom.cpp | 223 +- src/fix_property_atom.h | 2 +- src/fix_store.cpp | 195 +- src/fix_store.h | 16 +- src/force.cpp | 15 +- src/force.h | 3 +- src/input.cpp | 2 + src/memory.h | 66 +- src/neighbor.cpp | 18 +- src/pair.h | 6 + src/special.cpp | 234 +- src/special.h | 4 +- tools/README | 1 + tools/tinker2lmp.py | 913 + 52 files changed, 59025 insertions(+), 422 deletions(-) create mode 100644 doc/src/Howto_amoeba.rst create mode 100644 doc/src/pair_amoeba.rst create mode 100644 examples/amoeba/amoeba_ubiquitin.key create mode 100644 examples/amoeba/amoeba_ubiquitin.prm create mode 100644 examples/amoeba/amoeba_water.key create mode 100644 examples/amoeba/amoeba_water.prm create mode 100644 examples/amoeba/data.ubiquitin create mode 100644 examples/amoeba/data.water_box create mode 100644 examples/amoeba/data.water_dimer.amoeba create mode 100644 examples/amoeba/data.water_dimer.hippo create mode 100644 examples/amoeba/data.water_hexamer.amoeba create mode 100644 examples/amoeba/data.water_hexamer.hippo create mode 100644 examples/amoeba/hippo_water.key create mode 100644 examples/amoeba/hippo_water.prm create mode 100644 examples/amoeba/in.ubiquitin create mode 100644 examples/amoeba/in.water_box create mode 100644 examples/amoeba/in.water_dimer create mode 100644 examples/amoeba/in.water_hexamer create mode 100644 examples/amoeba/ubiquitin.xyz create mode 100644 examples/amoeba/water_box.xyz create mode 100644 examples/amoeba/water_dimer.xyz create mode 100644 examples/amoeba/water_hexamer.xyz create mode 100644 tools/tinker2lmp.py 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 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1.3340 0.3900 1 7 53 228 230 248 +polarize 248 0.8370 0.3900 247 +polarize 249 0.4960 0.3900 246 +polarize 250 1.3340 0.3900 251 +polarize 251 0.4960 0.3900 250 +polarize 252 1.0730 0.3900 253 256 +polarize 253 1.7500 0.3900 252 254 257 +polarize 254 1.7500 0.3900 253 255 260 +polarize 255 1.0730 0.3900 254 256 +polarize 256 1.7500 0.3900 252 255 265 +polarize 257 1.0730 0.3900 253 258 +polarize 258 1.7500 0.3900 257 259 261 +polarize 259 1.0730 0.3900 258 260 +polarize 260 1.7500 0.3900 254 259 +polarize 261 0.6960 0.3900 258 +polarize 262 1.0730 0.3900 263 264 +polarize 263 0.4960 0.3900 262 +polarize 264 0.4960 0.3900 262 +polarize 265 0.6960 0.3900 256 +polarize 266 1.0730 0.3900 267 271 +polarize 267 1.7500 0.3900 266 268 272 +polarize 268 1.0730 0.3900 267 269 +polarize 269 1.7500 0.3900 268 270 +polarize 270 1.7500 0.3900 269 271 276 +polarize 271 1.7500 0.3900 266 270 277 +polarize 272 0.8370 0.3900 267 +polarize 273 1.0730 0.3900 274 275 +polarize 274 0.4960 0.3900 273 +polarize 275 0.4960 0.3900 273 +polarize 276 0.6960 0.3900 270 +polarize 277 0.6960 0.3900 271 +polarize 278 1.0730 0.3900 279 282 +polarize 279 1.7500 0.3900 278 280 283 +polarize 280 1.7500 0.3900 279 281 286 +polarize 281 1.0730 0.3900 280 282 +polarize 282 1.7500 0.3900 278 281 292 +polarize 283 1.0730 0.3900 279 284 +polarize 284 1.7500 0.3900 283 285 +polarize 285 1.0730 0.3900 284 286 287 +polarize 286 1.7500 0.3900 280 285 291 +polarize 287 0.6960 0.3900 285 +polarize 288 1.0730 0.3900 289 290 +polarize 289 0.4960 0.3900 288 +polarize 290 0.4960 0.3900 288 +polarize 291 0.8370 0.3900 286 +polarize 292 0.6960 0.3900 282 +polarize 293 1.0730 0.3900 294 298 +polarize 294 1.7500 0.3900 293 295 299 +polarize 295 1.0730 0.3900 294 296 300 +polarize 296 1.7500 0.3900 295 297 301 +polarize 297 1.7500 0.3900 296 298 +polarize 298 1.7500 0.3900 293 297 304 +polarize 299 0.8370 0.3900 294 +polarize 300 0.6960 0.3900 295 +polarize 301 0.8370 0.3900 296 +polarize 302 1.3340 0.3900 303 +polarize 303 0.4960 0.3900 302 +polarize 304 0.6960 0.3900 298 +polarize 305 1.0730 0.3900 306 310 +polarize 306 1.7500 0.3900 305 307 311 +polarize 307 1.0730 0.3900 306 308 312 +polarize 308 1.7500 0.3900 307 309 313 +polarize 309 1.7500 0.3900 308 310 314 +polarize 310 1.7500 0.3900 305 309 315 +polarize 311 0.8370 0.3900 306 +polarize 312 0.4960 0.3900 307 +polarize 313 0.8370 0.3900 308 +polarize 314 0.6960 0.3900 309 +polarize 315 0.6960 0.3900 310 +polarize 316 0.8370 0.3900 378 +polarize 317 1.3340 0.3900 318 319 +polarize 318 0.4960 0.3900 317 +polarize 319 0.4960 0.3900 317 +polarize 320 1.3340 0.3900 321 +polarize 321 0.4960 0.3900 320 +polarize 322 0.8370 0.3900 +polarize 323 1.3340 0.3900 324 +polarize 324 0.4960 0.3900 323 +polarize 325 1.3340 0.3900 326 +polarize 326 0.4960 0.3900 325 +polarize 327 1.3340 0.3900 328 329 330 +polarize 328 0.4960 0.3900 327 +polarize 329 1.3340 0.3900 327 330 +polarize 330 0.4960 0.3900 329 +polarize 331 0.8370 0.3900 378 +polarize 332 0.8370 0.3900 378 +polarize 333 1.3340 0.3900 334 335 +polarize 334 0.4960 0.3900 333 +polarize 335 0.4960 0.3900 333 +polarize 336 1.3340 0.3900 337 +polarize 337 0.4960 0.3900 336 +polarize 338 0.8370 0.3900 +polarize 339 1.3340 0.3900 340 +polarize 340 0.4960 0.3900 339 +polarize 341 1.3340 0.3900 342 +polarize 342 0.4960 0.3900 341 +polarize 343 1.3340 0.3900 344 345 346 +polarize 344 0.4960 0.3900 343 +polarize 345 1.3340 0.3900 343 346 +polarize 346 0.4960 0.3900 345 +polarize 347 0.8370 0.3900 378 +polarize 348 0.8370 0.3900 390 +polarize 349 1.3340 0.3900 350 351 +polarize 350 0.4960 0.3900 349 +polarize 351 0.4960 0.3900 349 +polarize 352 1.3340 0.3900 353 +polarize 353 0.4960 0.3900 352 +polarize 354 0.8370 0.3900 +polarize 355 1.3340 0.3900 356 +polarize 356 0.4960 0.3900 355 +polarize 357 1.3340 0.3900 358 +polarize 358 0.4960 0.3900 357 +polarize 359 1.3340 0.3900 360 361 +polarize 360 0.4960 0.3900 359 +polarize 361 0.4960 0.3900 359 +polarize 362 0.8370 0.3900 390 +polarize 363 0.8370 0.3900 390 +polarize 364 1.3340 0.3900 365 366 +polarize 365 0.4960 0.3900 364 +polarize 366 0.4960 0.3900 364 +polarize 367 1.3340 0.3900 368 +polarize 368 0.4960 0.3900 367 +polarize 369 0.8370 0.3900 +polarize 370 1.3340 0.3900 371 +polarize 371 0.4960 0.3900 370 +polarize 372 1.3340 0.3900 373 +polarize 373 0.4960 0.3900 372 +polarize 374 1.3340 0.3900 375 376 +polarize 375 0.4960 0.3900 374 +polarize 376 0.4960 0.3900 374 +polarize 377 0.8370 0.3900 390 +polarize 378 1.8280 0.3900 316 331 332 347 379 +polarize 379 0.8370 0.3900 378 +polarize 380 0.8370 0.3900 381 +polarize 381 0.4960 0.3900 380 +polarize 382 0.8370 0.3900 +polarize 383 1.8280 0.3900 384 +polarize 384 0.8370 0.3900 383 +polarize 385 0.8370 0.3900 386 +polarize 386 0.4960 0.3900 385 +polarize 387 0.8370 0.3900 +polarize 388 1.8280 0.3900 389 +polarize 389 0.8370 0.3900 388 +polarize 390 1.8280 0.3900 348 362 363 377 391 +polarize 391 0.8370 0.3900 390 +polarize 392 0.8370 0.3900 393 +polarize 393 0.4960 0.3900 392 +polarize 394 0.8370 0.3900 +polarize 395 1.8280 0.3900 396 +polarize 396 0.8370 0.3900 395 +polarize 397 0.8370 0.3900 398 +polarize 398 0.4960 0.3900 397 +polarize 399 0.8370 0.3900 +polarize 400 1.8280 0.3900 401 +polarize 401 0.8370 0.3900 400 +polarize 402 0.8370 0.3900 403 +polarize 403 0.4960 0.3900 402 +polarize 404 0.0280 0.3900 +polarize 405 0.1200 0.3900 +polarize 406 0.7800 0.3900 +polarize 407 1.3500 0.3900 +polarize 408 2.2600 0.3900 +polarize 409 0.0100 0.0650 +polarize 410 0.0800 0.0952 +polarize 411 0.5500 0.1585 +polarize 412 0.2600 0.2096 +polarize 413 1.3500 0.3900 +polarize 414 4.0000 0.3900 +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 +5 1 4 0 9.248539 5.324856 0.671238 +6 1 4 0 10.310756 6.543175 0.309331 +7 1 4 0 10.709289 4.952168 0.170763 +8 1 4 0 10.342605 6.385672 -1.876827 +9 1 2 0 9.777424 4.134312 -1.928716 +10 1 2 0 9.485635 3.817581 -3.412559 +11 1 5 0 10.117567 2.116666 -3.905314 +12 1 2 0 9.214556 1.102048 -2.698793 +13 1 4 0 8.995937 3.481218 -1.313618 +14 1 4 0 10.813555 3.756529 -1.729292 +15 1 4 0 10.074410 4.479912 -4.109344 +16 1 4 0 8.425285 3.844015 -3.623677 +17 1 4 0 9.476005 1.466410 -1.683717 +18 1 4 0 9.531462 0.065851 -2.728696 +19 1 4 0 8.157703 1.221346 -2.837348 +20 1 1 0 8.075651 7.407997 -1.589694 +21 1 2 0 6.846787 8.085212 -1.711474 +22 1 2 0 6.189365 7.484141 -3.005186 +23 1 3 0 6.734597 7.675309 -4.068223 +24 1 4 0 8.951370 7.929371 -1.808185 +25 1 4 0 6.170991 7.786742 -0.821099 +26 1 2 0 7.045430 9.684350 -1.731240 +27 1 2 0 5.783147 10.543682 -1.755861 +28 1 2 0 4.878227 10.489051 -3.011941 +29 1 3 0 5.100354 11.293553 -3.954911 +30 1 1 0 3.787647 9.697542 -2.965312 +31 1 4 0 7.774130 9.919050 -2.476360 +32 1 4 0 7.651586 10.027873 -0.831299 +33 1 4 0 6.211664 11.592747 -1.874653 +34 1 4 0 5.241990 10.447103 -0.794638 +35 1 4 0 3.649816 9.134508 -2.112027 +36 1 4 0 3.185263 9.534971 -3.811678 +37 1 1 0 5.036494 6.768214 -2.882880 +38 1 2 0 4.174197 6.305367 -3.990075 +39 1 2 0 2.728098 6.643573 -3.679890 +40 1 3 0 2.485580 7.278505 -2.662964 +41 1 4 0 4.569007 6.922928 -2.037115 +42 1 4 0 4.411152 6.930990 -4.873795 +43 1 2 0 4.308955 4.772244 -4.223706 +44 1 2 0 3.611944 3.837131 -3.115456 +45 1 2 0 5.819814 4.327532 -4.394409 +46 1 2 0 3.741844 2.375632 -3.462760 +47 1 4 0 3.791883 4.511448 -5.208449 +48 1 4 0 2.547744 4.084411 -3.073934 +49 1 4 0 4.014866 4.138283 -2.115089 +50 1 4 0 6.389594 4.495961 -3.449963 +51 1 4 0 6.367709 4.976173 -5.128547 +52 1 4 0 5.908880 3.195479 -4.756566 +53 1 4 0 3.393827 2.185310 -4.536109 +54 1 4 0 3.102312 1.694874 -2.887955 +55 1 4 0 4.760146 2.000072 -3.426085 +56 1 1 0 1.684147 6.367185 -4.575190 +57 1 2 0 0.304736 6.655628 -4.231748 +58 1 2 0 -0.626185 5.414986 -4.519968 +59 1 3 0 -0.188430 4.481000 -5.239972 +60 1 4 0 1.811341 5.682101 -5.345446 +61 1 4 0 0.263980 6.686032 -3.118862 +62 1 2 0 -0.297187 7.876289 -4.967331 +63 1 2 0 0.656467 9.081574 -5.199077 +64 1 2 0 1.564880 9.231158 -6.344247 +65 1 2 0 0.518242 10.180719 -4.311011 +66 1 2 0 2.254905 10.428397 -6.564398 +67 1 2 0 1.266077 11.295338 -4.552651 +68 1 2 0 2.142006 11.455092 -5.583064 +69 1 4 0 -1.140556 8.280905 -4.296048 +70 1 4 0 -0.810414 7.566064 -5.884866 +71 1 4 0 1.670266 8.406033 -7.077975 +72 1 4 0 -0.165699 10.178758 -3.490791 +73 1 4 0 2.904650 10.539850 -7.451626 +74 1 4 0 1.204400 12.095766 -3.710976 +75 1 4 0 2.760015 12.463610 -5.750178 +76 1 1 0 -1.919463 5.547799 -4.105657 +77 1 2 0 -3.045010 4.631011 -4.380927 +78 1 2 0 -4.206191 5.442932 -4.923986 +79 1 3 0 -4.727895 6.299647 -4.174539 +80 1 4 0 -2.189033 6.454364 -3.576690 +81 1 4 0 -2.684685 3.831124 -5.207150 +82 1 2 0 -3.444418 3.799031 -3.130661 +83 1 2 0 -4.638073 2.796605 -3.426800 +84 1 2 0 -2.172636 3.025555 -2.692910 +85 1 4 0 -3.669812 4.518348 -2.290701 +86 1 4 0 -4.428840 2.137544 -4.376863 +87 1 4 0 -5.534299 3.436652 -3.543248 +88 1 4 0 -4.789185 2.176325 -2.494354 +89 1 4 0 -1.667617 3.522055 -1.846039 +90 1 4 0 -1.416445 2.861139 -3.471806 +91 1 4 0 -2.413054 1.986644 -2.328475 +92 1 1 0 -4.550673 5.196731 -6.274871 +93 1 2 0 -5.820881 5.714130 -6.792896 +94 1 2 0 -6.901797 4.657281 -6.559257 +95 1 3 0 -6.707326 3.538748 -6.976520 +96 1 4 0 -4.247417 4.330282 -6.731623 +97 1 4 0 -6.018895 6.628095 -6.157881 +98 1 2 0 -5.786797 6.030910 -8.386430 +99 1 2 0 -7.031253 6.879587 -8.916479 +100 1 2 0 -6.946629 7.328107 -10.409836 +101 1 2 0 -6.782582 6.224048 -11.537592 +102 1 1 0 -6.791739 6.775547 -12.918869 +103 1 4 0 -5.650656 5.119864 -8.896094 +104 1 4 0 -4.894535 6.632893 -8.720825 +105 1 4 0 -7.188700 7.743879 -8.218707 +106 1 4 0 -7.899583 6.225721 -8.760371 +107 1 4 0 -5.985957 7.986594 -10.510771 +108 1 4 0 -7.792216 7.961266 -10.639952 +109 1 4 0 -7.448325 5.332480 -11.448147 +110 1 4 0 -5.800269 5.666745 -11.336805 +111 1 4 0 -5.991776 7.279636 -13.178670 +112 1 4 0 -7.621495 7.404931 -13.058222 +113 1 4 0 -6.983504 6.085979 -13.693073 +114 1 1 0 -8.069363 5.037776 -5.939754 +115 1 2 0 -9.334342 4.259320 -5.870215 +116 1 2 0 -10.106400 4.390027 -7.235984 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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 + 107 H -5.985957 7.986594 -10.510771 190 100 + 108 H -7.792216 7.961266 -10.639952 190 100 + 109 H -7.448325 5.332480 -11.448147 192 101 + 110 H -5.800269 5.666745 -11.336805 192 101 + 111 HN -5.991776 7.279636 -13.178670 194 102 + 112 HN -7.621495 7.404931 -13.058222 194 102 + 113 HN -6.983504 6.085979 -13.693073 194 102 + 114 N -8.069363 5.037776 -5.939754 7 94 115 118 + 115 CA -9.334342 4.259320 -5.870215 33 114 116 119 120 + 116 C -10.106400 4.390027 -7.235984 9 115 117 128 + 117 O -9.678872 5.138872 -8.064541 11 116 + 118 HN -8.065341 5.988423 -5.484094 10 114 + 119 H -9.057846 3.167719 -5.835950 12 115 + 120 C -10.266512 4.660993 -4.660344 38 115 121 122 123 + 121 OH -10.534149 6.114601 -4.706758 42 120 124 + 122 C -9.745157 4.269631 -3.191928 40 120 125 126 127 + 123 H -11.263017 4.131676 -4.781723 39 120 + 124 HO -9.713871 6.599029 -4.391676 43 121 + 125 H -9.116723 4.972749 -2.508566 41 122 + 126 H -9.168034 3.361328 -3.330127 41 122 + 127 H -10.522836 3.973872 -2.499829 41 122 + 128 N -11.233860 3.687218 -7.306137 7 116 129 132 + 129 CA -12.200193 3.653311 -8.374575 8 128 130 133 134 + 130 C -13.220650 4.788154 -8.169599 9 129 131 147 + 131 O -13.737841 5.372844 -9.165473 11 130 + 132 HN -11.460538 2.988105 -6.540266 10 128 + 133 H -11.637688 3.949136 -9.406377 12 129 + 134 C -12.914543 2.186268 -8.423705 19 129 135 138 139 + 135 C -12.050888 0.859767 -8.189045 21 134 136 137 140 + 136 C -12.754212 -0.443223 -8.481524 23 135 141 142 143 + 137 C -10.761720 0.854864 -8.962914 23 135 144 145 146 + 138 H -13.378342 2.203311 -9.441391 20 134 + 139 H -13.731396 2.273518 -7.697910 20 134 + 140 H -11.784384 0.837730 -7.097584 22 135 + 141 H -12.178199 -1.386252 -8.511713 24 136 + 142 H -13.030296 -0.361584 -9.541647 24 136 + 143 H -13.665537 -0.574300 -7.888432 24 136 + 144 H -10.907312 0.853311 -10.020395 24 137 + 145 H -10.166450 -0.087962 -8.625340 24 137 + 146 H -10.131655 1.808766 -8.717686 24 137 + 147 N -13.463568 5.196109 -6.936262 7 130 148 151 + 148 CA -14.321525 6.337206 -6.640073 33 147 149 152 153 + 149 C -13.602436 7.749411 -6.813046 9 148 150 161 + 150 O -14.285287 8.753093 -7.068264 11 149 + 151 HN -13.224563 4.686522 -6.108713 10 147 + 152 H -15.116925 6.447123 -7.471724 12 148 + 153 C -15.130805 6.126006 -5.300665 38 148 154 155 156 + 154 OH -14.245708 5.884444 -4.246742 42 153 157 + 155 C -16.085304 4.854769 -5.370470 40 153 158 159 160 + 156 H -15.668029 7.073411 -5.139360 39 153 + 157 HO -13.863528 6.745981 -4.031876 43 154 + 158 H -16.931480 4.985645 -6.114646 41 155 + 159 H -16.633409 4.776539 -4.392875 41 155 + 160 H -15.447009 3.996959 -5.527187 41 155 + 161 N -12.255780 7.804163 -6.773987 1 149 162 165 + 162 CA -11.475822 9.029360 -6.961862 2 161 163 166 167 + 163 C -10.482668 9.429993 -5.875126 3 162 164 168 + 164 O -9.615012 10.212498 -6.150085 5 163 + 165 HN -11.791631 6.946169 -6.476230 4 161 + 166 H -10.849439 8.869550 -7.825758 6 162 + 167 H -12.070294 9.912283 -7.089554 6 162 + 168 N -10.710240 8.937450 -4.551265 7 163 169 172 + 169 CA -9.795182 9.275190 -3.486218 8 168 170 173 174 + 170 C -8.432503 8.733444 -3.903900 9 169 171 190 + 171 O -8.256860 7.497941 -4.141932 11 170 + 172 HN -11.613017 8.458729 -4.378865 10 168 + 173 H -9.758201 10.415786 -3.586213 12 169 + 174 C -10.207682 8.847560 -2.068515 185 169 175 179 180 + 175 C -9.468868 9.640494 -0.969458 187 174 176 181 182 + 176 C -9.960726 11.106750 -0.880514 189 175 177 183 184 + 177 C -8.996147 11.882980 0.056845 191 176 178 185 186 + 178 N 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-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)