Pinned Repositories
BCP-test
input_scripts_data
input files and scripts used for phd thesis
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
2021-benchmarking-workshop
Materials for the 2021 OpenFF benchmarking workshop
openff-benchmark
Comparison benchmarks between public force fields and Open Force Field Initiative force fields
protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
ldamore's Repositories
ldamore/BCP-test
ldamore/input_scripts_data
input files and scripts used for phd thesis