force-field

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

SO3krates and Universal Pairwise Force Field for Molecular Simulation

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

Tool to build force field input files for molecular simulation

OpenMM tutorial for the FAMD course

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

EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers

Force field for ionic liquids

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

The Biochemical Algorithms Library

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

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.

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

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.