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

SO3krates and Universal Pairwise Force Field for Molecular Simulation

The Biochemical Algorithms Library

Force field for ionic liquids

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

A physical property evaluation toolkit from the Open Forcefield Consortium.

Differentiable molecular simulation of proteins with a coarse-grained potential

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.

A repository for tutorials and FAQ's about LigParGen

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

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