GENESIS 1.1: A hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple

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Updated: Feb 26, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Chigusa Kobayashi1, Jaewoon Jung1,2, Yasuhiro Matsunaga1,3

  • 1Computational Biophysics Research Team, RIKEN Advanced Institute for Computational Science, 7-1-26 Minatojima-minamachi, Chuo-ku, Kobe, 650-0047, Japan.

Journal of Computational Chemistry
|July 19, 2017
PubMed

Keywords:
graphics processing unitmolecular dynamicsmultiple time step integrationreplica exchange molecular dynamicsstring method

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