Pinned Repositories
che_696
Website for the ChemE data science course
best_practice_pmf
Best Practices document to be submitted to the Living Journal of Computational Molecular Science
atesa
Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.
atesa_OLD
Old version of ATESA, a Python program for automating Aimless Transition Ensemble Sampling and Analysis (ATESA) with the Amber molecular simulations package
gaussian_wrangler
Package of scripts to improve efficiency, accuracy, reproducibility, and reliability when using Gaussian to compute QM calculations
jobtpl
A set of templating tools for generating and submitting Torque jobs
hartree
Tools for Processing Computational Chemistry Data
md_utils
A variety of scripts to aid MD simulations, especially with Lammps.
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
umich_che344
Handy Python scripts for ChE344
Team Mayes & Blue's Repositories
team-mayes/hartree
Tools for Processing Computational Chemistry Data
team-mayes/qm_utils
Tools for QM projects in Team Mayes & Blue
team-mayes/isEE
Incomplete work on automated "in silico Enzyme Evolution"
team-mayes/atesa
Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.
team-mayes/common-python
Common Python functions and constants used in Team Mayes & Blue projects.
team-mayes/umich_che344
Handy Python scripts for ChE344
team-mayes/common_wrangler
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/gaussian_wrangler
Package of scripts to improve efficiency, accuracy, reproducibility, and reliability when using Gaussian to compute QM calculations
team-mayes/cookiecutter-compchem
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
team-mayes/auto_cgui
Automatic CHARMM-GUI browser interaction with Python
team-mayes/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
team-mayes/atesa_OLD
Old version of ATESA, a Python program for automating Aimless Transition Ensemble Sampling and Analysis (ATESA) with the Amber molecular simulations package
team-mayes/lignin-kmc
team-mayes/md_utils
A variety of scripts to aid MD simulations, especially with Lammps.
team-mayes/che_696
Website for the ChemE data science course
team-mayes/che696_examples
Some example to help students make their own projects
team-mayes/arthritis_proj_demo
Demo of making a project from a cookiecutter template for che_696
team-mayes/basic_simulation_training
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 required for understanding/following many of the other "best practices" documents being prepared.
team-mayes/best_practice_pmf
Best Practices document to be submitted to the Living Journal of Computational Molecular Science
team-mayes/team-site
team-mayes/pucker_prog_data
Data for the python program used for the Pucker Project
team-mayes/aimless
Python script for running aimless shooting with Amber
team-mayes/jobtpl
A set of templating tools for generating and submitting Torque jobs