hokru/pdb2angles
get backbone and chi angles from pdb files
eXternal OPTimizer for quantum chemistry
This repository is cataloged as part of our automated global GitHub synchronization. Full telemetry, velocity snapshots, and code summaries are scheduled for continuous enrichment.
get backbone and chi angles from pdb files
A simple Monte-Carlo integrator to determine the volume of a nanoparticle
[outdated] command line input for ORCA
[outdated] command line input for ADF