Пакет: python3-moltemplate (2.22.4-2)

[ Источник: moltemplate  ]

text-based molecule builder for LAMMPS

Moltemplate is a general cross-platform text-based molecule builder for LAMMPS. Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It supports the ATB molecule database, as well as a wide variety of existing force fields and models including: OPLSAA (2023) , OPLSUA (2008) , LOPLS (2015) , AMBER (GAFF,GAFF2) , DREIDING , COMPASS , MOLC , TraPPE (1998) , EFF , mW , ELBA (water) , and oxDNA2 . But it can also be used to build molecules using any of the exotic force fields (and atom styles) available in LAMMPS, including new force fields created by modifying the LAMMPS source code. (Note: Careful selection of atom types is necessary. Moltemplate does not support atom typing, and is not suitable for all-atom protein simulations.) 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 inter-operable with ATB, LigParGen, AmberTools, OpenBabel, RED-server, VMD, topotools, PACKMOL, EMC, CellPACK, Vipster, struc2lammpsdf, and any other program that generates MOL2 or LAMMPS DATA (.lmpdat) files (by using the mol22lt.py and ltemplify.py file converters).

This package installs the executable scripts and library for Python 3.

Другие пакеты, относящиеся к python3-moltemplate

• dep: python3

  интерактивный высокоуровневый объектно-ориентированный язык (версия python3 по умолчанию)

• dep: python3-numpy

  Python library for numerical computations (Python 3)

• sug: moltemplate-doc

  text-based molecule builder for LAMMPS (documentation)

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