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Team Mayes & Blue

Tools for molecular simulation

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  1. che_696 che_696 Public

    Website for the ChemE data science course

    Jupyter Notebook 9 6

  2. best_practice_pmf best_practice_pmf Public

    Best Practices document to be submitted to the Living Journal of Computational Molecular Science

    TeX 6 4

  3. atesa atesa Public

    Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.

    Python 6 1

  4. atesa_OLD atesa_OLD Public

    Old version of ATESA, a Python program for automating Aimless Transition Ensemble Sampling and Analysis (ATESA) with the Amber molecular simulations package

    Python 3

  5. hartree hartree Public

    Tools for Processing Computational Chemistry Data

    Java 2

  6. jobtpl jobtpl Public

    A set of templating tools for generating and submitting Torque jobs

    Python 2

Repositories

Showing 10 of 23 repositories
  • atesa Public

    Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.

    team-mayes/atesa’s past year of commit activity
    Python 6 BSD-3-Clause 1 2 0 Updated Feb 4, 2025
  • hartree Public

    Tools for Processing Computational Chemistry Data

    team-mayes/hartree’s past year of commit activity
    Java 2 0 0 0 Updated Nov 29, 2023
  • qm_utils Public

    Tools for QM projects in Team Mayes & Blue

    team-mayes/qm_utils’s past year of commit activity
    Python 0 0 0 1 Updated Aug 2, 2023
  • isEE Public

    Incomplete work on automated "in silico Enzyme Evolution"

    team-mayes/isEE’s past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated May 15, 2023
  • common-python Public

    Common Python functions and constants used in Team Mayes & Blue projects.

    team-mayes/common-python’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Dec 26, 2022
  • umich_che344 Public

    Handy Python scripts for ChE344

    team-mayes/umich_che344’s past year of commit activity
    Python 1 0 0 0 Updated Dec 26, 2022
  • common_wrangler Public

    a home for utilities that are general file manipulation scripts (e.g. renaming files) and common methods for multiple scripts in gaussian_wrangler and md_wrangler

    team-mayes/common_wrangler’s past year of commit activity
    Python 0 MIT 0 0 0 Updated May 18, 2022
  • gaussian_wrangler Public

    Package of scripts to improve efficiency, accuracy, reproducibility, and reliability when using Gaussian to compute QM calculations

    team-mayes/gaussian_wrangler’s past year of commit activity
    Roff 2 MIT 1 0 0 Updated Aug 24, 2021
  • cookiecutter-compchem Public Forked from MolSSI/cookiecutter-cms

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    team-mayes/cookiecutter-compchem’s past year of commit activity
    Python 0 MIT 92 0 0 Updated Dec 15, 2020
  • auto_cgui Public Forked from nk53/auto_cgui

    Automatic CHARMM-GUI browser interaction with Python

    team-mayes/auto_cgui’s past year of commit activity
    Python 0 MIT 3 0 0 Updated Jul 26, 2020
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