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dc.contributor.authorHoundonougbo, Yao
dc.contributor.authorLaird, Brian Bostian
dc.date.accessioned2014-12-17T15:29:56Z
dc.date.available2014-12-17T15:29:56Z
dc.date.issued2002-07-03
dc.identifier.citationHoundonougbo, Yao A.; Laird, Brian Bostian. (2002). "Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials." The Journal of Chemical Physics, 117(3):1001. http://dx.doi.org/10.1063/1.1485072.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1808/16140
dc.descriptionThis is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/117/3/10.1063/1.1485072.
dc.description.abstractWe present a set of second-order, time-reversible algorithms for the isothermal (NVT) molecular-dynamics (MD) simulation of systems with mixed hard-core/continuous potentials. The methods are generated by combining real-time Nosé thermostats with our previously developed Collision Verlet algorithm [Mol. Phys. 98, 309 (1999)] for constant energy MD simulation. In all we present five methods, one based on the Nosé–Hoover [Phys. Rev. A 31, 1695 (1985)] equations of motion and four based on the Nosé–Poincaré [J. Comput. Phys. 151, 114 (1999)] real-time formulation of Nosé dynamics. The methods are tested using a system of hard spheres with attractive tails and all correctly reproduce a canonical distribution of instantaneous temperature. The Nosé–Hoover based method and two of the Nosé–Poincaré methods are shown to have good energy conservation in long simulations.
dc.publisherAmerican Institute of Physics
dc.titleConstant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials
dc.typeArticle
kusw.kuauthorHoundonougbo, Yao A.
kusw.kuauthorLaird, Brian Bostian
kusw.kudepartmentChemistry
dc.identifier.doi10.1063/1.1485072
kusw.oaversionScholarly/refereed, publisher version
kusw.oapolicyThis item does not meet KU Open Access policy criteria.
dc.rights.accessrightsopenAccess


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