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Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations

Authors
  • Kratz, Eric G.1
  • Duke, Robert E.1
  • Cisneros, G. Andrés1
  • 1 Wayne State University, Department of Chemistry, Detroit, MI, 48202, USA , Detroit (United States)
Type
Published Article
Journal
Theoretical Chemistry Accounts
Publisher
Springer Berlin Heidelberg
Publication Date
Jun 17, 2016
Volume
135
Issue
7
Identifiers
DOI: 10.1007/s00214-016-1923-8
Source
Springer Nature
Keywords
License
Yellow

Abstract

Taking long-range electrostatic effects into account in classical and hybrid quantum mechanics–molecular mechanics (QM/MM) simulations is necessary for an accurate description of the system under study. We have recently developed a method, termed long-range electrostatic corrections (LREC), for monopolar QM/MM calculations. Here, we present an extension of LREC for multipolar/polarizable QM/MM simulations within the LICHEM software package. Reaction barriers and QM–MM interaction energies converge with a LREC cutoff between 20 and 25 Å, in agreement with our previous results. Additionally, the LREC approach for the QM–MM interactions can be smoothly combined with standard shifting or Ewald summation methods in the MM calculations. We recommend the use of QM(LREC)/MM(PME), where the QM region is treated with LREC and the MM region is treated with particle mesh Ewald (PME) summation. This combination is an excellent compromise between simplicity, speed, and accuracy for large QM/MM simulations.

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