Recent Releases of qc-partial-charges-amber
qc-partial-charges-amber - QC-partiacl-charges-Amber
A code to convert GAMESS output to REsP input format. A step-by-step procedure for calculating partial atomic charges compatible with the AMBER General Force Field (GAFF) uses quantum chemical calculations with GAMESS and Restrained Electrostatic Potential (REsP) fitting via Antechamber.
- C++
Published by fjoodaki 9 months ago