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.