GITHUB
All our code is free and open source on GitHub!
Read (and contribute to!) our notes on Software Development Best Practices for Computational Chemistry.

OPENMM
We contribute to the development of the GPU-accelerated OpenMM molecular modeling package, one of the fastest platforms for molecular simulation.

• Read the documentation at docs.openmm.org

• Go to the Github page

• Read the latest OpenMM paper

• Get it via conda

PYMBAR
A Python implementation of the multistate Bennett acceptance ratio method.

• Read the documentation at pymbar.org

• Go to the Github page

• Read the paper

• Get it through the Python package index (PyPI) or via conda

YANK
An open, extensible platform for GPU-accelerated alchemical binding free energy calculations using the OpenMM toolkit.

• Read the documentation at getyank.org

• Go to the YANK GitHub page

• Read the YANK paper on identifying unknown binding sites

• Get it through conda

ASSAYTOOLS
A tool for Bayesian inference of binding affinities and other biophysical model parameters from absorbance and fluorescence assays.

• Read the documentation at readthedocs

• Go to the Github page

• Get it via conda

ENSEMBLER
A pipeline for automating omics-scale protein modeling and simulation setup.

• Read the documentation at readthedocs

• Go to the Github page

• Read the paper

• Get it via conda

• Download the tyrosine kinase models via Dryad

OPEN PATH SAMPLING
A flexible and extensible Python framework for transition interface and path sampling calculations.

• Read the documentation at

• Go to the Github page

• Get it via conda

THERMOPYL
Python tools for retrieving experimental physical property data from the NIST ThermoML Archive.

• Read the documentation at readthedocs

• Go to the Github page

• Read the paper where we use it to automate forcefield benchmarking

• Get it via conda