Mean field QM/MM method: Average position approximation

Fengchao Cui, Hui Li

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The average position mean field combined quantum mechanical (QM) and molecular mechanical (MM) method, denoted as QMMM, is described. This method can drastically reduce the QMMM molecular dynamics simulation time to a level similar to pure MM methods, enabling the sampling of millions of configurations. A rigorous analysis shows that there is a general and significant error (up to 7 kcalmol) in mean field QMMM methods arising from the loss of instantaneous polarization of the QM electronic wavefunction. To reach high level of accuracy and efficiency, polarizable force field should be used to represent the QM region in mean field QMMM methods.

Original languageEnglish (US)
Article number174114
JournalJournal of Chemical Physics
Volume138
Issue number17
DOIs
StatePublished - May 7 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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