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dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.contributor.authorBolnykh, Viacheslav
dc.contributor.authorMeloni, Simone
dc.contributor.authorIppoliti, Emiliano
dc.contributor.authorBircher, Martin Peter
dc.contributor.authorCarloni, Paolo
dc.contributor.authorRothlisberger, Ursula
dc.date.accessioned2019-08-02T13:20:37Z
dc.date.available2019-08-02T13:20:37Z
dc.date.issued2019-04-18
dc.description.abstractWe 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 wavefunction 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.en_US
dc.description.sponsorshipDanish Council for Independent Research (DFF) Carlsberg Foundation Deutsche Forschungsgemeinschaft Swiss National Science Foundationen_US
dc.descriptionSource at <a href=https://doi.org/10.1021/acs.jctc.9b00093>https://doi.org/10.1021/acs.jctc.9b00093</a>.en_US
dc.identifier.citationOlsen, J.M.H., Bolnykh, V., Meloni, S., Ippoliti, E., Bircher, M.P., Carloni, P. & Rothlisberger, U. (2019). MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry. <i>Journal of Chemical Theory and Computation, 15</i>(6), 3810-3823. https://doi.org/10.1021/acs.jctc.9b00093en_US
dc.identifier.cristinIDFRIDAID 1693312
dc.identifier.doi10.1021/acs.jctc.9b00093
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.urihttps://hdl.handle.net/10037/15833
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.journalJournal of Chemical Theory and Computation
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/642069/EU/High Performance Computing in Life Sciences, Engineering And Physics/HPC-LEAP/en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/675728/EU/Centre of Excellence for Biomolecular Research/BioExcel/en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en_US
dc.subjectVDP::Mathematics and natural scienses: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en_US
dc.subjectMolekylær dynamikk / Molecular dynamicsen_US
dc.subjectMultiskalasimulering / Multiscale modellingen_US
dc.titleMiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistryen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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