Modeling molecules with constraints
classification
⚛️ physics.comp-ph
physics.chem-ph
keywords
constraintsgivenmoleculesmovestechniquesadditionappropriateaverages
read the original 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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