Accelerating molecular simulations by reversible mapping between local minima

Uhlherr, A; Theodorou, DN

dc.contributor.author	Uhlherr, A	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:23:32Z
dc.date.available	2014-03-01T01:23:32Z
dc.date.issued	2006	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/17003
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Computer simulation	en
dc.subject.other	Low temperature effects	en
dc.subject.other	Mapping	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Complex molecular systems	en
dc.subject.other	Lennard-Jones fluids	en
dc.subject.other	Simulation protocols	en
dc.subject.other	Molecular dynamics	en
dc.title	Accelerating molecular simulations by reversible mapping between local minima	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.2336781	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.2336781	en
heal.identifier.secondary	084107	en
heal.language	English	en
heal.publicationDate	2006	en
heal.abstract	A new framework is presented for performing Monte Carlo simulations of condensed matter based on a recently developed bijective mapping between local energy minima. The framework is used to implement a range of new multiparticle Monte Carlo moves, which are investigated by simulating atomic Lennard-Jones fluids in the canonical and grand canonical ensembles. Important aspects of the simulation protocol and their effect on performance are analyzed in detail. Using the mapping accelerates the simulations by many orders of magnitude when compared to the equivalent moves without the mapping, and leads to particularly efficient configurational sampling at low temperatures and high densities. The method appears to be suitable for adapting to quantitative simulations of more complex molecular systems over long effective time scales. (c) 2006 American Institute of Physics.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.2336781	en
dc.identifier.isi	ISI:000240237000011	en
dc.identifier.volume	125	en
dc.identifier.issue	8	en