task-md-engine

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

Public development project of the LAMMPS MD software package

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.

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

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

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

Differentiable, Hardware Accelerated, Molecular Dynamics

OpenMM plugin to define forces with neural networks

High level API for using machine learning models in OpenMM simulations