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PRODID:-//Microsoft Corporation//Outlook MIMEDIR//EN
VERSION:2.0
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DTSTART:20151117T231500Z
DTEND:20151118T010000Z
LOCATION:Level 4 - Lobby
DESCRIPTION;ENCODING=QUOTED-PRINTABLE:ABSTRACT: We have recently presented a hybrid approach for molecular dynamics (MD) simulations,=0Ain which the atomic forces are calculated quantum-mechanically by grid-based density functional theory (DFT) for a solute molecule, while a polarizable molecular mechanics (PMM) force field is applied to the solvent, thus explicitly modeling electronic polarization effects.=0AIn particular, we combine the PMM-MD driver IPHIGENIE and the DFT program CPMD into one MPI/OpenMP-parallel executable. The IPHIGENIE/CPMD program package is now available to the community.  In the latest version of the algorithm, the performance of calculating long-range interactions using hierarchically nested fast multipole expansions was enhanced by one order of magnitude. Furthermore, a generalized ensemble method was adopted for DFT/PMM-MD and now enables efficient conformational sampling of biomolecules using state-of-the-art DFT/PMM models. The poster presents the algorithm, the scaling of IPHIGENIE/CPMD up to 86,016 Intel Haswell cores of SuperMUC Phase 2, and preliminary results of a large-scale biomolecular application.
SUMMARY:Accurate and Efficient QM/MM Molecular Dynamics on 86,016 Cores of SuperMUC Phase 2
PRIORITY:3
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