MDAnalysis is a Python library to analyze molecular dynamics simulations.
NWChem: Open Source High-Performance Computational Chemistry
Accurate Neural Network Potential on PyTorch
Tensorflow + Molecules = TensorMol
MoleculeKit: Your favorite molecule manipulation kit
Universal extensible molecular simulation engine
Python library for reading, writing, and converting computational chemis...
A package for atom-typing as well as applying and disseminating forcefields
Atoms In Molecules Neural Network Potential
Monte Carlo and Molecular Dynamics Simulation Package
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
A project (and object) for storing, manipulating, and converting molecul...
Physical validation of molecular simulations
A toolkit for painting agent-based mesoscale molecular simulations and i...