dorsal/arxiv
View SchemaModeling molecules with constraints
| Authors | Charles F. F. Karney, Jason E. Ferrara |
|---|---|
| Categories | |
| ArXiv ID | physics/0508116 |
| URL | https://arxiv.org/abs/physics/0508116 |
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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"abstract": "Techniques for simulating molecules whose conformations satisfy constraints\nare presented. A method for selecting appropriate moves in Monte Carlo\nsimulations is given. The resulting moves not only obey the constraints but\nalso maintain detailed balance so that correct equilibrium averages are\ncomputed. In addition, techniques for optimizing the evaluation of implicit\nsolvent terms are given.",
"arxiv_id": "physics/0508116",
"authors": [
"Charles F. F. Karney",
"Jason E. Ferrara"
],
"categories": [
"physics.comp-ph",
"physics.chem-ph"
],
"title": "Modeling molecules with constraints",
"url": "https://arxiv.org/abs/physics/0508116"
},
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