Velocity scaling for optimizing replica exchange molecular dynamics.
نویسندگان
چکیده
We discuss the use of velocity rescaling for generating rejection-free exchange moves in replica exchange molecular dynamics. We test the efficiency of this approach for a common test case, the trp-cage protein. Advantages and limitations of the approach are discussed and possible extensions outlined.
منابع مشابه
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عنوان ژورنال:
- The Journal of chemical physics
دوره 134 4 شماره
صفحات -
تاریخ انتشار 2011