trevorgokey's repositories
ambermd_util
A collection of tools in bash to facilitate work using the AMBER molecular dynamics simulation package
drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
forcebalance
Systematic force field optimization.
grtool
Research-grade tool to study performance of threaded, GPU accelerated rigid rotation of 3D coordinates
misc
A place to store random software
oniom_from_vmd
A small utility to facilitate the creation of ONIOM inputs from Gaussian using VMD selections
Quasi_Regular_Grids
Numerical Grid Generation Through Quasi-Lennard-Jones Potential
openff-spellbook
Handy functionality for working with OpenFF data
openforcefield
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
QCFractal
A distributed compute and database platform for quantum chemistry.
treedi
A simple tree-like interface of hashmap-like data to facilitate custom iteration and augmenting frozen data with further analysis