Modeling molecules with constraints

Details Modeling molecules with constraints Modeling molecules with constraints

2005-08-17

arxiv.org/abs/physics/0508116v1

Physics

Computational Physics

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

Scientific paper

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.

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