CGPLUS Home Page
April 2008
CGPLUS-version 2008
A Package Supporting the CHARMM/GAMESSPLUS Combination
Package for Incorporating the Generalized Hybrid Orbital QM/MM
Methods of GAMESSPLUS into CHARMM
Jingzhi Pu, Masahiro Higashi, Jiali Gao, and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455
CGPLUS status:
Most recent version: 2008
Date of most recent version: April 28, 2008
Date of most recent manual update: April 28, 2008
CGPLUS-version 2008 description:
CGPLUS-recent revision
history
CGPLUS-version 2008 abstract
CGPLUS-version 2008 manual
in PDF format (546 KB)
CGPLUS is a package supporting the use of CHARMM and GAMESSPLUS as a
combination program. It contains utilities modifying CHARMM and GAMESSPLUS
to perform QM/MM calculations with the generalized hybrid orbital (GHO) boundary
treatment at the ab initio HF level (GHO-AIHF). The package is
written in FORTRAN 77 with code for the CHARMM preprocessor.
The prospective user of the CHARMM/GAMESSPLUS combination package needs to obtain:
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CHARMM-version c30a1
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GAMESSPLUS-version 2008
-
CGPLUS-version 2008
A CHARMM license and the CHARMM program should be obtained from
an academic or commercial CHARMM licenser.
GAMESSPLUS can be obtained from its home page: GAMESSPLUS Home
Page
Availability
Links to other pages of interest:
This document last modified on April 28, 2008
Updated by: Software Manager