Semiempirical Extended Tight-Binding Program Package

Accurate Neural Network Potential on PyTorch

Tensorflow + Molecules = TensorMol

ANI-1 neural net potential with python interface (ASE)

Tool to build force field input files for molecular simulation

A package for atom-typing as well as applying and disseminating forcefields

The Biochemical Algorithms Library

A physical property evaluation toolkit from the Open Forcefield Consortium.

Force field for ionic liquids

Differentiable molecular simulation of proteins with a coarse-grained potential

Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)

Fragment molecules for quantum mechanics torsion scans

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

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.

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

A repository for tutorials and FAQ's about LigParGen

Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

A python code to calculate the Brownian motion of colloidal particles in a time varying force field.

Computational Chemistry Data Management Library for Machine Learning Force Field Development

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