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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

, with a number of recorded videos on research topics

, a resource for free energy simulations

, the preeminent biomolecular distributed computing project

, 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

, a GPL molecular simulation software package

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

, a high performance GPU enabled software infrastruture for  

, examples and tutorials using pymbar

, a Python module for validating simulations in different thermodynamic ensembles

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