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.