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

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Publication date

December 2015

DOI

10.1002/jcc.20587

Publisher

Wiley

Journal

Journal of Computational Chemistry

Abstract

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

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

Abstract

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

Abstract

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