Temperature accelerated Monte Carlo (TAMC) : a method for sampling the free energy surface of non-analytical collective variables

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dc.contributor.author Ciccotti, Giovanni
dc.contributor.author Meloni, Simone
dc.date.accessioned 2011-03-10T12:06:21Z
dc.date.available 2011-03-10T12:06:21Z
dc.date.copyright 2011 The Owner Societies en
dc.date.issued 2011
dc.identifier.citation Physical Chemistry Chemical Physics en
dc.identifier.uri http://hdl.handle.net/10197/2837
dc.description.abstract We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective variables introduced to characterize the rare events are either non- analytical or so complex that computing their derivative is not practical. We illustrate the functioning of the method by studying the homogeneous crystallization in a sample of Lennard-Jones particles. The process is studied by introducing a new collective variable that we call Effective Nucleus Size N . We have computed the free energy barriers and the size of critical nucleus, which result in agreement with data available in literature. We have also performed simulations in the liquid domain of the phase diagram. We found a free energy curve monotonically growing with the nucleus size, consistent with the liquid domain. en
dc.description.sponsorship Science Foundation Ireland en
dc.format.extent 1520951 bytes
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher RSC Publishing en
dc.subject Rare event simulations en
dc.subject Nucleation en
dc.subject.lcsh Monte Carlo method en
dc.subject.lcsh Nucleation en
dc.subject.lcsh Molecular dynamics--Simulation methods en
dc.title Temperature accelerated Monte Carlo (TAMC) : a method for sampling the free energy surface of non-analytical collective variables en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.internal.webversions http://dx.doi.org/10.1039/C0CP01335H en
dc.status Peer reviewed en
dc.identifier.issue 13 en
dc.identifier.startpage 5952 en
dc.identifier.endpage 5959 en
dc.identifier.doi 10.1039/C0CP01335H
dc.neeo.contributor Ciccotti|Giovanni|aut| en
dc.neeo.contributor Meloni|Simone|aut| en
dc.description.admin 12 months embargo. This is an advance publication; on publication, make note of date and release 12 months later - no sooner than 11th January 2012 - AV 7/03/2011 en

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