Parametrize a LAMMPS data file with a CHARMM force field

Directive that makes the inputs with `integer` to be available as integer in the model.

A portfolio of the work done during COMP 260 during S17 at Wesleyan University

A template repo for disseminating force fields with foyer

Thylakoid membrane force field parameters and coordinates

Command files needed to install LigParGen locally

Analytical Hessian Fitting schemes for parameterization.

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.

A repository for tutorials and FAQ's about LigParGen

Force : Research about vector field, warping and steering vehicle on Processing

Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS

Finding unknown FF parameters using linear regression with cosine basis functions

Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.

Repository for spectral neighbor analysis potential (SNAP) model development.

Tensorflow + Molecules = TensorMol

Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML

A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces

Tactic MMIC for force field parameter assignment with gmx

scripts to interface TorchANI to Gaussian package

Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.