Public development project of the LAMMPS MD software package
OpenMM is a toolkit for molecular simulation using high performance GPU ...
A deep learning package for many-body potential energy representation an...
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Folding@home COVID-19 efforts
A curated list of Python packages related to chemistry
SchNetPack - Deep Neural Networks for Atomistic Systems
An open library for the analysis of molecular dynamics trajectories
NequIP is a code for building E(3)-equivariant interatomic potentials
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Graphics Processing Units Molecular Dynamics
pyiron - an integrated development environment (IDE) for computational m...
Interaction Fingerprints for protein-ligand complexes and more
Development version of plumed 2
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.