A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

Differentiable, Hardware Accelerated, Molecular Dynamics

High level API for using machine learning models in OpenMM simulations

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Public development project of the LAMMPS MD software package

End-To-End Molecular Dynamics (MD) Engine using PyTorch

A deep learning package for many-body potential energy representation and molecular dynamics

OpenMM plugin to define forces with neural networks