In the Shirts Research Group, we focus on providing researchers in molecular simulation the best possible tools and information to make their work easier.

Informational Resources

Dr. Shirts' YouTube Channel, with a number of recorded videos on research topics, a resource for free energy simulations

Folding@Home, the preeminent biomolecular distributed computing project

LiveCoMS, the Living Journal of Computational Molecular Science provides a peer-reviewed home for manuscripts which share best practices in molecular modeling and simulation.

Software Resources

GROMACS, a GPL molecular simulation software package

pymbar, a Python module for multistate reweighting, implementing the multistat Bennett Acceptance Ratio

OpenMM, a high performance GPU enabled software infrastruture for  

pymbar-datasets, examples and tutorials using pymbar

physical-validation, a Python module for validating simulations in different thermodynamic ensembles

The Shirts group GitHub repository, with a number of archived scripts from previous publications in the group.