Package: wnpp Severity: wishlist Owner: Drew Parsons <[email protected]> X-Debbugs-Cc: [email protected], [email protected], [email protected]
* Package name : moltemplate Version : 2.22.4 Upstream Contact: Andrew Jewett <[email protected]> * 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.
