Modeling molecules with constraints

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dc.creatorKarney, Charles F. F.
dc.creatorFerrara, Jason E.
dc.date2005-08-17
dc.date.accessioned2026-07-07T05:55:41Z
dc.date.available2026-07-07T05:55:41Z
dc.descriptionTechniques for simulating molecules whose conformations satisfy constraints are presented. A method for selecting appropriate moves in Monte Carlo simulations is given. The resulting moves not only obey the constraints but also maintain detailed balance so that correct equilibrium averages are computed. In addition, techniques for optimizing the evaluation of implicit solvent terms are given.
dc.descriptionReVTeX, 8 pages. If necessary, additional information will be provided at http://charles.karney.info/biblio/constraint.html
dc.identifierhttps://arxiv.org/abs/physics/0508116
dc.identifierhttp://arxiv.org/abs/physics/0508116
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/87331
dc.subjectComputational Physics
dc.subjectChemical Physics
dc.titleModeling molecules with constraints
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