Description: moltemplate coarse-grained molecular modeling software for LAMMPS
LAMMPS is an extremely flexible and customizable molecular dynamics engine. 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: OPLS , AMBER (GAFF,GAFF2) , DREIDING , COMPASS , LOPLS (2015) , EFF , TraPPE (1998) , MOLC , mW
Moltemplate automatically detects bonded many-body interactions (such as angles, dihedrals, and impropers), and can determine (the parameters of) the forces between them according to atom type, and bond type. (The user has complete control over how this is done.) Moltemplate uses a portable (object-oriented) variable naming system to avoid atom-name clashes. As of 2016-11-21, OPLS, AMBER GAFF, MARTINI(lipid example), and TraPPE(1998) are currently implemented. (Experimental. Please report problems.) Hopeful
moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-a assignments.txt] [-vmd] file.lt TYPICAL USAGE: An LT-file containing molecule definitions can be converted to LAMMPS input files using moltemplate.sh: