CGPLUS-version 2008

Jingzhi Pu, Masahiro Higashi, Jiali Gao, and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

Program Version: 2008
Program Version Date: April 28, 2008
Manual Version Date: April 28, 2008
Copyright 2008


CGPLUS is a package supporting the CHARMM/GAMESPLUSS combination package for performing QM/MM calculations with the generalized hybrid orbital (GHO) boundary treatment at the ab initio HF level (GHO-AIHF). This package (CGPLUS) contains (1) utilities to prepare GAMESSPLUS for use with the GAMESS module of CHARMM, (2) modified CHARMM modules for carrying out GHO-AIHF calculations through the CHARMM/GAMESSPLUS interface, (3) instructions for compiling CHARMM with GAMESSPLUS as an integrated executable, and (4) a test suite for testing the GHO-AIHF QM/MM method.