Multiple 'time step' Monte Carlo simulations: application to charged systems with Ewald summation
| Autor: | Balázs Hetényi, Bruce J. Berne, Katarzyna Bernacki |
|---|---|
| Rok vydání: | 2004 |
| Předmět: |
Physics
Quantum Monte Carlo Monte Carlo method General Physics and Astronomy Computational Biology Water P3M Ewald summation Hybrid Monte Carlo Models Chemical Dynamic Monte Carlo method Thermodynamics Monte Carlo method in statistical physics Computer Simulation Statistical physics Physical and Theoretical Chemistry Monte Carlo Method Algorithms Monte Carlo molecular modeling |
| Zdroj: | The Journal of chemical physics. 121(1) |
| ISSN: | 0021-9606 |
| Popis: | Recently, we have proposed an efficient scheme for Monte Carlo simulations, the multiple “time step” Monte Carlo (MTS-MC) [J. Chem. Phys. 117, 8203 (2002)] based on the separation of the potential interactions into two additive parts. In this paper, the structural and thermodynamic properties of the simple point charge water model combined with the Ewald sum are compared for the MTS-MC real-/reciprocal-space split of the Ewald summation and the common Metropolis Monte Carlo method. We report a number of observables as a function of CPU time calculated using MC and MTS-MC. The correlation functions indicate that speedups on the order of 4.5–7.5 can be obtained for systems of 108–500 waters for n=10 splitting parameter. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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