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@ARTICLE{Olsen:863482,
      author       = {Olsen, Jógvan Magnus Haugaard and Bolnykh, Viacheslav and
                      Meloni, Simone and Ippoliti, Emiliano and Bircher, Martin P.
                      and Carloni, Paolo and Rothlisberger, Ursula},
      title        = {{M}i{M}i{C}: {A} {N}ovel {F}ramework for {M}ultiscale
                      {M}odeling in {C}omputational {C}hemistry},
      journal      = {Journal of chemical theory and computation},
      volume       = {15},
      number       = {6},
      issn         = {1549-9626},
      address      = {Washington, DC},
      reportid     = {FZJ-2019-03536},
      pages        = {3810 - 3823},
      year         = {2019},
      abstract     = {We present a flexible and efficient framework for
                      multiscale modeling in computational chemistry (MiMiC). It
                      is based on a multiple-program multiple-data (MPMD) model
                      with loosely coupled programs. Fast data exchange between
                      programs is achieved through the use of MPI
                      intercommunicators. This allows exploiting the existing
                      parallelization strategies used by the coupled programs
                      while maintaining a high degree of flexibility. MiMiC has
                      been used in a new electrostatic embedding quantum
                      mechanics/molecular mechanics (QM/MM) implementation
                      coupling the highly efficient CPMD and GROMACS programs, but
                      it can also be extended to use other programs. The framework
                      can also be utilized to extend the partitioning of the
                      system into several domains that can be treated using
                      different models, such as models based on wave function or
                      density functional theory as well as coarse-graining and
                      continuum models. The new QM/MM implementation treats
                      long-range electrostatic QM–MM interactions through the
                      multipoles of the QM subsystem which substantially reduces
                      the computational cost without loss of accuracy compared to
                      an exact treatment. This enables QM/MM molecular dynamics
                      (MD) simulations of very large systems.},
      cin          = {IAS-5 / INM-9},
      ddc          = {610},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {574 - Theory, modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30998344},
      UT           = {WOS:000471728500031},
      doi          = {10.1021/acs.jctc.9b00093},
      url          = {https://juser.fz-juelich.de/record/863482},
}