openmm topic

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

choderalab

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

openforcefield

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

choderalab

Experiments with expanded ensembles to explore chemical space

choderalab

a python package for the interfacial analysis of molecular simulations

Marcello-Sega

A physical property evaluation toolkit from the Open Forcefield Consortium.

openforcefield

Using supervised machine learning to build collective variables for accelerated sampling

msultan

Python Suite for Advanced General Ensemble Simulations

SSAGESLabs

Playmol is a(nother) software for building molecular models

atoms-ufrj

Folding@home GPU benchmark

fahbench