How hot? Systematic convergence of the r
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Jory Z. Ruscio; Nicolas L. Fawzi; Teresa Head-Gordon
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Article
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2009
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John Wiley and Sons
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English
β 288 KB
## Abstract We have devised a systematic approach to converge a replica exchange molecular dynamics simulation by dividing the full temperature range into a series of higher temperature reservoirs and a finite number of lower temperature subreplicas. A defined highest temperature reservoir of equil