title: Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method.
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.
authors.affiliation: Center for Biological Resources and Informatics, Tokyo Institute of Technology , B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501 Japan.|Institute of Physical Chemistry, Karlsruhe Institute of Technology , Kaiserstraße 12, 76131 Karlsruhe, Germany.
authors.forename: Hiroshi C
authors.initials: HC
authors.lastname: Watanabe
authors.affiliation: Institute of Physical Chemistry, Karlsruhe Institute of Technology , Kaiserstraße 12, 76131 Karlsruhe, Germany.
authors.forename: Tomáš
authors.initials: T
authors.lastname: Kubař
authors.affiliation: Institute of Physical Chemistry, Karlsruhe Institute of Technology , Kaiserstraße 12, 76131 Karlsruhe, Germany.
authors.forename: Marcus
authors.initials: M
authors.lastname: Elstner