molecular-simulation topic
faunus
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
TensorMol
Tensorflow + Molecules = TensorMol
lumol
Universal extensible molecular simulation engine
nwchem
NWChem: Open Source High-Performance Computational Chemistry
torchani
Accurate Neural Network Potential on PyTorch
Molly.jl
Molecular simulation in Julia
moleculekit
MoleculeKit: Your favorite molecule manipulation kit
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
westpa
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
mbuild
A hierarchical, component based molecule builder