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Shirts Research Group

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  1. InterMol InterMol Public

    Conversion tool for molecular simulations

    Python 190 55

  2. physical_validation physical_validation Public

    Physical validation of molecular simulations

    Python 55 19

  3. cg_openmm cg_openmm Public

    Tools to build coarse grained models and perform simulations with OpenMM

    Python 20 8

  4. checkensemble checkensemble Public

    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-validation Public

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

    TeX 9 2

  6. cg_pyrosetta cg_pyrosetta Public

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

    Jupyter Notebook 6 1

Repositories

Showing 10 of 56 repositories
  • physical_validation Public

    Physical validation of molecular simulations

    shirtsgroup/physical_validation’s past year of commit activity
    Python 55 MIT 19 9 4 Updated Nov 15, 2024
  • scalems_optimizedg Public

    Files for test of optimizing dg

    shirtsgroup/scalems_optimizedg’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Nov 12, 2024
  • polymerist Public Forked from timbernat/polymerist

    Polymer-Oriented LibrarY of Monomer-Expression Rules and In-silico Synthesis Tools

    shirtsgroup/polymerist’s past year of commit activity
    Python 1 MIT 3 0 0 Updated Nov 6, 2024
  • terphenyl_simulations Public

    Repository for storing simulation input files and analysis code for terphenyl simulations

    shirtsgroup/terphenyl_simulations’s past year of commit activity
    Jupyter Notebook 0 MIT 1 0 5 Updated Nov 3, 2024
  • ensemble_md Public Forked from wehs7661/ensemble_md

    A python package for performing GROMACS simulation ensembles

    shirtsgroup/ensemble_md’s past year of commit activity
    Python 0 MIT 4 0 1 Updated Oct 18, 2024
  • MT-REXEE Public Forked from ajfriedman22/MT-REXEE

    A shared space to access information related to Multiple Topology Replica Exchange of Expanded Ensemble

    shirtsgroup/MT-REXEE’s past year of commit activity
    Python 0 1 0 0 Updated Sep 25, 2024
  • openff_examples Public

    Example notebooks for carrying out various OpenFF tasks

    shirtsgroup/openff_examples’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Sep 4, 2024
  • alchemistry.org Public

    Source for alchemistry.org web page

    shirtsgroup/alchemistry.org’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Sep 3, 2024
  • OpenFF_Bilayer Public Forked from PEFrankel/OpenFF-Bilayer
    shirtsgroup/OpenFF_Bilayer’s past year of commit activity
    Jupyter Notebook 0 3 0 0 Updated Aug 29, 2024
  • eyring_model Public Forked from schwinns/eyring_model
    shirtsgroup/eyring_model’s past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Aug 26, 2024
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