Modeling molecules with constraints

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Techniques 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.
ReVTeX, 8 pages. If necessary, additional information will be provided at http://charles.karney.info/biblio/constraint.html

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Computational Physics, Chemical Physics

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http://salesiana.dossiersoluciones.com/handle/123456789/87331

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/physics/0508116
 http://arxiv.org/abs/physics/0508116

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arXiv