Skip to content
@shirtsgroup

Shirts Research Group

Popular repositories

  1. InterMol InterMol Public

    Conversion tool for molecular simulations

    Python 179 53

  2. physical_validation physical_validation Public

    Physical validation of molecular simulations

    Python 55 18

  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 7 1

Repositories

Showing 10 of 52 repositories
  • 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 0 MIT 2 0 0 Updated Jun 19, 2024
  • InterMol Public

    Conversion tool for molecular simulations

    shirtsgroup/InterMol’s past year of commit activity
    Python 179 MIT 53 82 6 Updated Jun 12, 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 Jun 10, 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 May 10, 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 Apr 29, 2024
  • physical_validation Public

    Physical validation of molecular simulations

    shirtsgroup/physical_validation’s past year of commit activity
    Python 55 MIT 18 9 5 Updated Apr 25, 2024
  • PYR1_Design Public

    Accompanying MD simulation files for out papre "Rationalizing diverse binding mechanisms to the same protein fold: insights for ligand recognition and biosensor design"

    shirtsgroup/PYR1_Design’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Mar 22, 2024
  • simulation_essentials Public

    GitHub repository for lessons on simulations

    shirtsgroup/simulation_essentials’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Mar 6, 2024
  • NMRLipidsDatabankCode Public Forked from NMRLipids/Databank

    NMRlipids databank with altered code for local analysis

    shirtsgroup/NMRLipidsDatabankCode’s past year of commit activity
    Jupyter Notebook 0 GPL-3.0 28 0 0 Updated Mar 6, 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 0 Updated Feb 20, 2024
View all repositories

Top languages

Loading…

Most used topics

Loading…