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19 lines
1.1 KiB
Plaintext
19 lines
1.1 KiB
Plaintext
Moltemplate is a general cross-platform text-based molecule builder for LAMMPS,
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an extremely flexible and customizable molecular dynamics engine.
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Moltemplate was designed for inventing new kinds of complex coarse-grained toy
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models of molecules, molecular machines, and assemblies. However it is well
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suited for preparing realistic all-atom simulations as well. It supports a wide
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variety of existing force fields and models including: OPLS, AMBER(GAFF,GAFF2),
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COMPASS, LOPLS(2015), EFF, TraPPE(1998), MOLC, mW, ELBA(water), and oxDNA2.
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However it can be used to build molecules using any of the force fields (and
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atom styles) available in LAMMPS, including new force fields created by
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modifying the LAMMPS source code. Molecules can be copied, combined, and linked
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together as building-blocks to define new molecules (hierarchically). Once
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built, individual molecules and subunits can be customized (atoms, bonds, and
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subunits can be moved and deleted). Moltemplate is currently interoperable with:
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VMD , PACKMOL , OVITO , CellPACK , VIPSTER , and the ATB molecule server
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(by using the ltemplify.py converter).
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WWW: https://www.moltemplate.org/
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