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

Polarisable force field for ionic liquids

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

A physical property evaluation toolkit from the Open Forcefield Consortium.

Semiempirical Extended Tight-Binding Program Package

Computational Chemistry Data Management Library for Machine Learning Force Field Development

Accurate Neural Network Potential on PyTorch

Tool to build force field input files for molecular simulation

Fragment molecules for quantum mechanics torsion scans

Calculating Force in FermiNet

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

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

Force field for ionic liquids

WD24 dataset is a water dimer dataset consisting of 100,000 geometries generated without molecular dynamics simulations. The dataset intends to uniformly sample the water dimer configuration space.

Python repository for generating molecular potential files for LAMMPS.

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

A 3D interactive program for molecular dynamics

In progress. The idea is to visually compare the stability of different numerical integration methods that could be used for GPU based field flows

Build once, run everywhere.

Deep eutectic solvent force field parameters (OPLS-DES)