George's repositories
alchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
Language:PythonMIT000
astronvim_with_coc_or_mason
astronvim_config
Language:Lua000
CRENSO
Scripts to automate CREST and CENSO for calculating various properties
Language:Shell000
Language:TypeScriptMIT000
docker-openmm-compile
dockerfile for openmm with CUDA 11.8
Language:Shell000
openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
Language:PythonMIT000
gufe
grand unified free energy by OpenFE
Language:PythonMIT000
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Language:PythonNOASSERTION000
Language:Rust000