faunus

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems

C++★ 72

chemistrycppmetropolis-monte-carlomolecular-simulationmonte-carlo-simulationphysics-simulation

m@mlund++

TensorMol

Tensorflow + Molecules = TensorMol

Python★ 277

chemistryforce-fieldmachine-learningmeta-dynamicsmolecular-dynamicsmolecular-simulationmoleculesmonte-carlo

j@jparkhill++

Molly.jl

Molecular simulation in Julia

Julia★ 489

julialennard-jonesmolecular-dynamicsmolecular-simulationphysics-simulationprotein-structurestructural-bioinformatics

j@JuliaMolSim++