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    23 repositories

    • hartree

      Public
      Tools for Processing Computational Chemistry Data
      Java
      •
      Other
      •0•2•0•0•Updated Jul 12, 2025Jul 12, 2025

    • atesa

      Public
      Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•8•2•0•Updated Jun 12, 2025Jun 12, 2025

    • qm_utils

      Public
      Tools for QM projects in Team Mayes & Blue
      Python
      •
      Other
      •0•0•0•1•Updated Aug 2, 2023Aug 2, 2023

    • isEE

      Public
      Incomplete work on automated "in silico Enzyme Evolution"
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated May 15, 2023May 15, 2023

    • common-python

      Public
      Common Python functions and constants used in Team Mayes & Blue projects.
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 26, 2022Dec 26, 2022

    • umich_che344

      Public
      Handy Python scripts for ChE344
      Python
      •
      Other
      •0•1•0•0•Updated Dec 26, 2022Dec 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
      Python
      •
      MIT License
      •0•0•0•0•Updated May 18, 2022May 18, 2022

    • gaussian_wrangler

      Public
      Package of scripts to improve efficiency, accuracy, reproducibility, and reliability when using Gaussian to compute QM calculations
      Roff
      •
      MIT License
      •1•2•0•0•Updated Aug 24, 2021Aug 24, 2021

    • cookiecutter-compchem

      Public
      Python-centric Cookiecutter for Molecular Computational Chemistry Packages
      Python
      •
      MIT License
      •92•0•0•0•Updated Dec 15, 2020Dec 15, 2020

    • auto_cgui

      Public
      Automatic CHARMM-GUI browser interaction with Python
      Python
      •
      MIT License
      •4•0•0•0•Updated Jul 26, 2020Jul 26, 2020

    • GoodVibes

      Public
      Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
      Python
      •
      MIT License
      •53•1•0•0•Updated Mar 29, 2020Mar 29, 2020

    • 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
      •
      MIT License
      •0•3•0•0•Updated Mar 16, 2020Mar 16, 2020

    • lignin-kmc

      Public
      Jupyter Notebook
      •
      MIT License
      •6•0•0•0•Updated Nov 26, 2019Nov 26, 2019

    • md_utils

      Public
      A variety of scripts to aid MD simulations, especially with Lammps.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5•2•0•0•Updated Oct 17, 2019Oct 17, 2019

    • che_696

      Public
      Website for the ChemE data science course
      Jupyter Notebook
      •
      MIT License
      •6•9•0•0•Updated Jun 26, 2019Jun 26, 2019

    • che696_examples

      Public
      Some example to help students make their own projects
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 14, 2018Oct 14, 2018

    • arthritis_proj_demo

      Public
      Demo of making a project from a cookiecutter template for che_696
      Python
      •
      MIT License
      •1•0•0•0•Updated Oct 14, 2018Oct 14, 2018

    • basic_simulation_training

      Public
      A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be …
      TeX
      •
      Creative Commons Attribution 4.0 International
      •19•0•0•0•Updated Jul 28, 2018Jul 28, 2018

    • best_practice_pmf

      Public
      Best Practices document to be submitted to the Living Journal of Computational Molecular Science
      TeX
      •4•6•0•0•Updated May 25, 2018May 25, 2018

    • team-site

      Public
      CSS
      •0•0•0•0•Updated Mar 4, 2018Mar 4, 2018

    • pucker_prog_data

      Public
      Data for the python program used for the Pucker Project
      Python
      •0•0•0•0•Updated Oct 10, 2017Oct 10, 2017

    • aimless

      Public
      Python script for running aimless shooting with Amber
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Jan 26, 2014Jan 26, 2014

    • jobtpl

      Public
      A set of templating tools for generating and submitting Torque jobs
      Python
      •0•2•0•0•Updated Feb 11, 2012Feb 11, 2012