Skip navigation
Skip navigation

Interfacing Q-chem and CHARMM to perform QM/MM reaction path calculations

Woodcock, H Lee; Hodoscek, Milan; Gilbert, Andrew; Gill, Peter; Schaefer, Henry F; Brooks, Bernard R

Description

A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with Hartree-Fock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capability has been implemented in the CHARMM and Q-Chem software packages. In addition,

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
URI: http://hdl.handle.net/1885/29775
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.20587

Download

File Description SizeFormat Image
01_Woodcock_Interfacing_Q-chem_and_CHARMM_2007.pdf553.47 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  23 August 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator