Shirts Research Group

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1. InterMol InterMolPublic

   Conversion tool for molecular simulations

   Python 230 61

2. physical_validation physical_validationPublic

   Physical validation of molecular simulations

   Python 65 22

3. cg_openmm cg_openmmPublic

   Tools to build coarse grained models and perform simulations with OpenMM

   Python 24 8

4. checkensemble checkensemblePublic

   This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.

   Python 14 8

5. software-physical-validation software-physical-validationPublic

   Best Practices article (intended for LiveCoMS) treating simulation software validation and physical validation

   TeX 10 2

6. cg_pyrosetta cg_pyrosettaPublic

   A python package which enables CG residues in a working version of PyRosetta

   Jupyter Notebook 6 1