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Py-moltemplate
Jul 20, 2023
Tool to prepare simulations of molecules, complex molecular assemblies
Moltemplate is a general cross-platform text-based molecule builder for LAMMPS, an extremely flexible and customizable molecular dynamics engine.
Moltemplate was designed for inventing new kinds of complex coarse-grained toy models of molecules, molecular machines, and assemblies. However it is well suited for preparing realistic all-atom simulations as well. It supports a wide variety of existing force fields and models including OPLS, AMBERGAFF,GAFF2, COMPASS, LOPLS2015, EFF, TraPPE1998, MOLC, mW, ELBAwater, and oxDNA2. However it can be used to build molecules using any of the force fields and atom styles available in LAMMPS, including new force fields created by modifying the LAMMPS source code. Molecules can be copied, combined, and linked together as building-blocks to define new molecules hierarchically. Once built, individual molecules and subunits can be customized atoms, bonds, and subunits can be moved and deleted. Moltemplate is currently interoperable with VMD , PACKMOL , OVITO , CellPACK , VIPSTER , and the ATB molecule server by using the ltemplify.py converter.
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