Semiempirical Extended Tight-Binding Program Package

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.

Tensorflow + Molecules = TensorMol

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

SO3krates and Universal Pairwise Force Field for Molecular Simulation

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

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.

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.

Computational Chemistry Data Management Library for Machine Learning Force Field Development

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

A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)

Polarisable force field for ionic liquids

Command files needed to install LigParGen locally

A web interface for MACE(Message Passing Atomic Cluster Expansion) a machine-learning-based interatomic potential

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

Deep eutectic solvent force field parameters (OPLS-DES)

General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations

A 3D interactive program for molecular dynamics

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

Python repository for generating molecular potential files for LAMMPS.