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Shirts Research Group

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  1. InterMol InterMol Public

    Conversion tool for molecular simulations

    Python 230 61

  2. physical_validation physical_validation Public

    Physical validation of molecular simulations

    Python 66 22

  3. cg_openmm cg_openmm Public

    Tools to build coarse grained models and perform simulations with OpenMM

    Python 24 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 10 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 63 repositories
  • cg_openmm Public

    Tools to build coarse grained models and perform simulations with OpenMM

    shirtsgroup/cg_openmm's past year of commit activity
    Python 24 MIT 8 60 3 Updated Aug 12, 2026
  • phase_diagram Public

    Scripts to create a phase diagram based on a set of trajectories and a reference free energy value

    shirtsgroup/phase_diagram's past year of commit activity
    Python 0 0 2 0 Updated Aug 8, 2026
  • physical_validation Public

    Physical validation of molecular simulations

    shirtsgroup/physical_validation's past year of commit activity
    Python 66 MIT 22 12 4 Updated Jul 6, 2026
  • simulation_essentials Public

    GitHub repository for lessons on simulations

    shirtsgroup/simulation_essentials's past year of commit activity
    Jupyter Notebook 0 MIT 0 1 0 Updated Jun 21, 2026
  • 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 4 0 0 Updated Jun 13, 2026
  • mop-foldamer-2026 Public

    Repository for input files for simulations mop foldamers associated with Jarois et al. paper

    shirtsgroup/mop-foldamer-2026's past year of commit activity
    0 0 0 0 Updated May 28, 2026
  • 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 May 1, 2026
  • 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 Mar 16, 2026
  • InterMol Public

    Conversion tool for molecular simulations

    shirtsgroup/InterMol's past year of commit activity
    Python 230 MIT 61 87 7 Updated Jan 22, 2026
  • pymbar_notebook_examples Public

    Notebooks of pymbar examples

    shirtsgroup/pymbar_notebook_examples's past year of commit activity
    Jupyter Notebook 2 MIT 2 0 0 Updated Nov 14, 2025
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