Resources

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

Alchemistry.org, 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.