fix spelling and duplicate references issues
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Moltemplate Tutorial
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Moltemplate Tutorial
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====================
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====================
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In this tutorial, we are going to use the tool :ref:`Moltemplate<moltemplate>`
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In this tutorial, we are going to use the tool :ref:`Moltemplate
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to set up a classical molecular dynamic simulation using
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<Moltemplate1>` from https://moltemplate.org/ to set up a classical
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the :ref:`OPLS-AA force field <oplsaa2024>`. The first
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molecular dynamic simulation using the :ref:`OPLS-AA force field
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task is to describe an organic compound and create a complete input deck
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<oplsaa2024>`. The first task is to describe an organic compound and
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for LAMMPS. The second task is to use moltemplate to build a polymer.
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create a complete input deck for LAMMPS. The second task is to use
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The third task is to map the OPLS-AA force field to a
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moltemplate to build a polymer. The third task is to map the OPLS-AA
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molecular sample created with an external tool, e.g. PACKMOL, and
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force field to a molecular sample created with an external tool,
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exported as a PDB file. The files used in this tutorial can be found
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e.g. PACKMOL, and exported as a PDB file. The files used in this
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in the ``tools/moltemplate/tutorial-files`` folder of the LAMMPS
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tutorial can be found in the ``tools/moltemplate/tutorial-files`` folder
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source code distribution.
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of the LAMMPS source code distribution.
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Many more examples can be found here: https://moltemplate.org/examples.html
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Many more examples can be found here: https://moltemplate.org/examples.html
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@ -179,7 +179,7 @@ Compile the master file with:
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moltemplate.sh solv_01.lt
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moltemplate.sh solv_01.lt
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cleanup_moltemplate.sh # <-- optional: see below
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cleanup_moltemplate.sh # <-- optional: see below
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(Note: The optioinal "cleanup_moltemplate.sh" command deletes
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(Note: The optional "cleanup_moltemplate.sh" command deletes
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unused atom types, which sometimes makes LAMMPS run faster.
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unused atom types, which sometimes makes LAMMPS run faster.
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But it does not work with many-body pair styles or dreiding-style h-bonds.
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But it does not work with many-body pair styles or dreiding-style h-bonds.
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Fortunately most force fields, including OPLSAA, don't use those features.)
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Fortunately most force fields, including OPLSAA, don't use those features.)
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@ -201,7 +201,7 @@ Then execute the simulation with the following:
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Building a simple polymer
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Building a simple polymer
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"""""""""""""""""""""""""
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"""""""""""""""""""""""""
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Moltemplate is particularly useful for building polymers (and other molecules
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Moltemplate is particularly useful for building polymers (and other molecules
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with subunits). As an simple example, consider butane:
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with sub-units). As an simple example, consider butane:
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.. figure:: JPG/butane.jpg
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.. figure:: JPG/butane.jpg
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@ -224,7 +224,7 @@ The ``butane.lt`` file below defines Butane as a polymer containing
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# (Using "$mol:..." indicates this object ("CH3") is part of a larger
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# (Using "$mol:..." indicates this object ("CH3") is part of a larger
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# molecule. Moltemplate will share the molecule-ID with that molecule.)
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# molecule. Moltemplate will share the molecule-ID with that molecule.)
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# A list of the bonds within the "CH3" molecular subunit:
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# A list of the bonds within the "CH3" molecular sub-unit:
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# BondID AtomID1 AtomID2
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# BondID AtomID1 AtomID2
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write('Data Bond List') {
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write('Data Bond List') {
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$bond:ch1 $atom:c $atom:h1
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$bond:ch1 $atom:c $atom:h1
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@ -242,7 +242,7 @@ The ``butane.lt`` file below defines Butane as a polymer containing
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$atom:h2 $mol:... @atom:60 0.0 0.000000 1.0741603 -0.892431
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$atom:h2 $mol:... @atom:60 0.0 0.000000 1.0741603 -0.892431
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}
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}
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# A list of the bonds within the "CH2" molecular subunit:
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# A list of the bonds within the "CH2" molecular sub-unit:
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# BondID AtomID1 AtomID2
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# BondID AtomID1 AtomID2
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write('Data Bond List') {
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write('Data Bond List') {
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$bond:ch1 $atom:c $atom:h1
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$bond:ch1 $atom:c $atom:h1
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@ -489,6 +489,6 @@ And execute the simulation with the following:
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**(OPLS-AA)** Jorgensen, W.L., Ghahremanpour, M.M., Saar, A., Tirado-Rives, J., J. Phys. Chem. B, 128(1), 250-262 (2024).
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**(OPLS-AA)** Jorgensen, W.L., Ghahremanpour, M.M., Saar, A., Tirado-Rives, J., J. Phys. Chem. B, 128(1), 250-262 (2024).
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.. _Moltemplate:
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.. _Moltemplate1:
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**(Moltemplate)** Jewett et al., J. Mol. Biol., 433(11), 166841 (2021)
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**(Moltemplate)** Jewett et al., J. Mol. Biol., 433(11), 166841 (2021)
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@ -1336,6 +1336,7 @@ Gflop
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gfortran
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gfortran
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ghostneigh
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ghostneigh
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ghostwhite
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ghostwhite
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Ghahremanpour
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Giacomo
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Giacomo
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GiB
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GiB
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gif
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gif
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