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dc.contributor.authorFernández-Pendás, M.
dc.contributor.authorAkhmatskaya, E. 
dc.contributor.authorSanz-Serna, J.M.
dc.date.accessioned2016-10-21T11:16:40Z
dc.date.available2016-10-21T11:16:40Z
dc.date.issued2016-10-01
dc.identifier.issn0021-9991
dc.identifier.urihttp://hdl.handle.net/20.500.11824/315
dc.description.abstractWe introduce a new Adaptive Integration Approach (AIA) to be used in a wide range of molecular simulations. Given a simulation problem and a step size, the method automatically chooses the optimal scheme out of an available family of numerical integrators. Although we focus on two-stage splitting integrators, the idea may be used with more general families. In each instance, the system-specific integrating scheme identified by our approach is optimal in the sense that it provides the best conservation of energy for harmonic forces. The AIA method has been implemented in the BCAM-modified GROMACS software package. Numerical tests in molecular dynamics and hybrid Monte Carlo simulations of constrained and unconstrained physical systems show that the method successfully realizes the fail-safe strategy. In all experiments, and for each of the criteria employed, the AIA is at least as good as, and often significantly outperforms the standard Verlet scheme, as well as fixed parameter, optimized two-stage integrators. In particular, for the systems where harmonic forces play an important role, the sampling efficiency found in simulations using the AIA is up to 5 times better than the one achieved with other tested schemes.en_US
dc.description.sponsorshipMTM2013-46553-C3-1-P, BES-2014-068640en_US
dc.formatapplication/pdfen_US
dc.language.isoengen_US
dc.rightsReconocimiento-NoComercial-CompartirIgual 3.0 Españaen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/es/en_US
dc.subjectAdaptive integrationen_US
dc.subjectGROMACSen_US
dc.subjectHybrid Monte Carloen_US
dc.subjectMolecular dynamicsen_US
dc.subjectMulti-stage integratorsen_US
dc.subjectVelocity Verleten_US
dc.titleAdaptive multi-stage integrators for optimal energy conservation in molecular simulationsen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.identifier.doi10.1016/j.jcp.2016.09.035
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S0021999116304569en_US
dc.relation.projectIDES/1PE/SEV-2013-0323en_US
dc.relation.projectIDEUS/BERC/BERC.2014-2017en_US
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessen_US
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersionen_US
dc.journal.titleJournal of Computational Physicsen_US


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Reconocimiento-NoComercial-CompartirIgual 3.0 España
Except where otherwise noted, this item's license is described as Reconocimiento-NoComercial-CompartirIgual 3.0 España