Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances
نویسندگان
چکیده
منابع مشابه
Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances.
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice, the largest outer time step possible is limited not by the physical forces but by resonances between the fast and slow modes. In this paper we show that this problem can be alleviated by using a simple colored noise thermostatting scheme whic...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2011
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3518369