Charles Karney: Publication 83/85, Karney(2005b)

C. F. F. Karney and J. E. Ferrara.
Modeling molecules with constraints.
Technical report, Sarnoff Corp., August 2005.
E-print: arXiv:physics/0508116 (Mirror).
BibTeX Entry

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.