XPost: linux.debian.bugs.dist 
 From: dparsons@debian.org 
  
 Package: wnpp 
 Severity: wishlist 
 Owner: Drew Parsons  
 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  
 * 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. 
  
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