Bug#1118506: ITP: moltemplate -- general cross-platform text-based molecule builder for LAMMPS
Package: wnpp
Severity: wishlist
Owner: Drew Parsons <dparsons@debian.org>
X-Debbugs-Cc: debian-devel@lists.debian.org, debian-science@lists.debian.org, debichem-devel@alioth-lists.debian.net
* Package name : moltemplate
Version : 2.22.4
Upstream Contact: Andrew Jewett <jewett.aij@gmail.com>
* URL : https://moltemplate.org/
* License : MIT
Programming Lang: python
Description : general cross-platform 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).
moltemplate complements the lammps package, facilitating generation of
complex systems for computation with LAMMPS.
lammps is team-maintained by the Debian Science Maintainers
therefore it makes sense to maintain moltemplate in the same team.
Reply to: