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JCC
2007

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

10 years 4 months ago
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations
Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capability has been implemented in the CHARMM and Q-Chem software packages. In addition, we have modified CHARMM and Q-Chem to take advantage of the newly introduced replica path and the nudged elastic band methods, which are powerful techniques for studying reaction pathways in a highly parallel (i.e., parallel/parallel) fashion, with each pathway point being distributed to a different node of a large cluster. To test our implementation, a series of systems were studied and comparisons were made to both full QM calculations and previous QM/MM studies and experiments. For instance, the differences between HF, DFT, MP2, and CCSD QM/MM calculations of H2O· · · H2O, H2O· · · Na+ , and H2O· · · Cl− complexes have been explored. Furthermore, the recently implemented polarizable Drude water model was used to...
H. Lee Woodcock III, Milan Hodoscek, Andrew T. B.
Added 15 Dec 2010
Updated 15 Dec 2010
Type Journal
Year 2007
Where JCC
Authors H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III, Bernard R. Brooks
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