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Modeling molecules with constraints

Charles F. F. Karney·Jason E. Ferrara
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Abstract

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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Charles F. F. Karney, Jason E. Ferrara. 2005-08-17. Modeling molecules with constraints. https://arxiv.org/abs/physics/0508116

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