期刊
JOURNAL OF CHEMICAL PHYSICS
卷 128, 期 23, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.2936991
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资金
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0848243] Funding Source: National Science Foundation
We present an algorithm for carrying out Langevin dynamics simulations on complex rigid bodies by incorporating the hydrodynamic resistance tensors for arbitrary shapes into an advanced rotational integration scheme. The integrator gives quantitative agreement with both analytic and approximate hydrodynamic theories for a number of model rigid bodies and works well at reproducing the solute dynamical properties (diffusion constants and orientational relaxation times) obtained from explicitly solvated simulations. (C) 2008 American Institute of Physics.
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