fix spelling and duplicate references issues

This commit is contained in:
Axel Kohlmeyer
2025-03-19 20:39:06 -04:00
parent 37248a011e
commit ca575e395e
2 changed files with 16 additions and 15 deletions

View File

@ -1,16 +1,16 @@
Moltemplate Tutorial Moltemplate Tutorial
==================== ====================
In this tutorial, we are going to use the tool :ref:`Moltemplate<moltemplate>` In this tutorial, we are going to use the tool :ref:`Moltemplate
to set up a classical molecular dynamic simulation using <Moltemplate1>` from https://moltemplate.org/ to set up a classical
the :ref:`OPLS-AA force field <oplsaa2024>`. The first molecular dynamic simulation using the :ref:`OPLS-AA force field
task is to describe an organic compound and create a complete input deck <oplsaa2024>`. The first task is to describe an organic compound and
for LAMMPS. The second task is to use moltemplate to build a polymer. create a complete input deck for LAMMPS. The second task is to use
The third task is to map the OPLS-AA force field to a moltemplate to build a polymer. The third task is to map the OPLS-AA
molecular sample created with an external tool, e.g. PACKMOL, and force field to a molecular sample created with an external tool,
exported as a PDB file. The files used in this tutorial can be found e.g. PACKMOL, and exported as a PDB file. The files used in this
in the ``tools/moltemplate/tutorial-files`` folder of the LAMMPS tutorial can be found in the ``tools/moltemplate/tutorial-files`` folder
source code distribution. of the LAMMPS source code distribution.
Many more examples can be found here: https://moltemplate.org/examples.html Many more examples can be found here: https://moltemplate.org/examples.html
@ -179,7 +179,7 @@ Compile the master file with:
moltemplate.sh solv_01.lt moltemplate.sh solv_01.lt
cleanup_moltemplate.sh # <-- optional: see below cleanup_moltemplate.sh # <-- optional: see below
(Note: The optioinal "cleanup_moltemplate.sh" command deletes (Note: The optional "cleanup_moltemplate.sh" command deletes
unused atom types, which sometimes makes LAMMPS run faster. unused atom types, which sometimes makes LAMMPS run faster.
But it does not work with many-body pair styles or dreiding-style h-bonds. But it does not work with many-body pair styles or dreiding-style h-bonds.
Fortunately most force fields, including OPLSAA, don't use those features.) Fortunately most force fields, including OPLSAA, don't use those features.)
@ -201,7 +201,7 @@ Then execute the simulation with the following:
Building a simple polymer Building a simple polymer
""""""""""""""""""""""""" """""""""""""""""""""""""
Moltemplate is particularly useful for building polymers (and other molecules Moltemplate is particularly useful for building polymers (and other molecules
with subunits). As an simple example, consider butane: with sub-units). As an simple example, consider butane:
.. figure:: JPG/butane.jpg .. figure:: JPG/butane.jpg
@ -224,7 +224,7 @@ The ``butane.lt`` file below defines Butane as a polymer containing
# (Using "$mol:..." indicates this object ("CH3") is part of a larger # (Using "$mol:..." indicates this object ("CH3") is part of a larger
# molecule. Moltemplate will share the molecule-ID with that molecule.) # molecule. Moltemplate will share the molecule-ID with that molecule.)
# A list of the bonds within the "CH3" molecular subunit: # A list of the bonds within the "CH3" molecular sub-unit:
# BondID AtomID1 AtomID2 # BondID AtomID1 AtomID2
write('Data Bond List') { write('Data Bond List') {
$bond:ch1 $atom:c $atom:h1 $bond:ch1 $atom:c $atom:h1
@ -242,7 +242,7 @@ The ``butane.lt`` file below defines Butane as a polymer containing
$atom:h2 $mol:... @atom:60 0.0 0.000000 1.0741603 -0.892431 $atom:h2 $mol:... @atom:60 0.0 0.000000 1.0741603 -0.892431
} }
# A list of the bonds within the "CH2" molecular subunit: # A list of the bonds within the "CH2" molecular sub-unit:
# BondID AtomID1 AtomID2 # BondID AtomID1 AtomID2
write('Data Bond List') { write('Data Bond List') {
$bond:ch1 $atom:c $atom:h1 $bond:ch1 $atom:c $atom:h1
@ -489,6 +489,6 @@ And execute the simulation with the following:
**(OPLS-AA)** Jorgensen, W.L., Ghahremanpour, M.M., Saar, A., Tirado-Rives, J., J. Phys. Chem. B, 128(1), 250-262 (2024). **(OPLS-AA)** Jorgensen, W.L., Ghahremanpour, M.M., Saar, A., Tirado-Rives, J., J. Phys. Chem. B, 128(1), 250-262 (2024).
.. _Moltemplate: .. _Moltemplate1:
**(Moltemplate)** Jewett et al., J. Mol. Biol., 433(11), 166841 (2021) **(Moltemplate)** Jewett et al., J. Mol. Biol., 433(11), 166841 (2021)

View File

@ -1336,6 +1336,7 @@ Gflop
gfortran gfortran
ghostneigh ghostneigh
ghostwhite ghostwhite
Ghahremanpour
Giacomo Giacomo
GiB GiB
gif gif