Improving the efficiency and reliability
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Nandou Lu; David A. Kofke; Thomas B. Woolf
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Article
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2003
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John Wiley and Sons
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English
β 166 KB
A challenge in free energy calculation for complex molecular systems by computer simulation is to obtain a reliable estimate within feasible computational time. In this study, we suggest an answer to this challenge by exploring a simple method, overlap sampling (OS), for producing reliable free-ener