OpenMM utils

Building

$ ./build.sh

$ ./run.sh /path/to/file.pdb
311587.9430724805 -11543.885400370493

The values represent energy before (left) and after (right) minimization.

Name		Name	Last commit message	Last commit date
Latest commit History 7 Commits
Dockerfile		Dockerfile
LICENSE		LICENSE
README.md		README.md
build.sh		build.sh
compute_energy.py		compute_energy.py
run.sh		run.sh