Size-consistent multipartitioning QM/MM

A stable and efficient adaptive QM/MM method

Hiroshi Watanabe, Tomáš Kubař, Marcus Elstner

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

We propose a new adaptive QM/MM method, the size-consistent multipartitioning (SCMP) QM/MM scheme, which enables stable and computationally efficient QM/MM simulations. A number of partitionings with identical size of the QM and the MM regions are considered with a new adaptive scheme in order to (1) realize smooth QM/MM switching, (2) introduce a conserved quantity (total energy, Hamiltonian), (3) avoid spurious artificial forces on the QM/MM border, and (4) allow for an efficient parallel implementation. Benchmark simulations performed for QM water in MM water show that energy conservation can be significantly improved and the computational efficiency allows treating also larger QM regions, for which previous methods had to face an intractable increase in computer time.

Original languageEnglish
Pages (from-to)4242-4252
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume10
Issue number10
DOIs
Publication statusPublished - 2014 Oct 14
Externally publishedYes

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Hamiltonians
Water
energy conservation
Computational efficiency
borders
water
Energy conservation
simulation
energy

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Size-consistent multipartitioning QM/MM : A stable and efficient adaptive QM/MM method. / Watanabe, Hiroshi; Kubař, Tomáš; Elstner, Marcus.

In: Journal of Chemical Theory and Computation, Vol. 10, No. 10, 14.10.2014, p. 4242-4252.

Research output: Contribution to journalArticle

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