科研之友
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摘要
In this article we present our work on the combination of two thermostats, motivated by our research on multiscaling molecular dynamics simulations. Molecular dynamics are used for studying the properties of polymers. Two schemes - global Berendsen and stochastic dynamics - are combined. A leap-frog algorithm was used for the calculation of k(thermal). Simulation results on temperature, thermal rate, and diffusion for coarse-grained (MARTINI) water are discussed. Using these thermostats we observe no deviation from the reference temperature and show that the measured thermal relaxation rates agree well with theoretical predictions.
- 出版日期2012-9
