乐胖代购免代理版

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The method is based on the Horowitz L2MC approach to accelerate movement along the \u201calchemical\u201d coordinate. It is possible to achieve the same efficiency of the algorithm both with the optimal number of \u201cwindows\u201d and with a larger number of them compared to the original algorithm. Since the optimal number of windows is unknown a priory<\/jats:italic>, the proposed algorithm is more robust than the traditional one. We can choose the number of windows in excess and do not worry about the loss of efficiency. We illustrate the method's efficiency with the computation of the hydration free energies of pyridine and water.<\/jats:p>","DOI":"10.1002\/jcc.26498","type":"journal-article","created":{"date-parts":[[2021,2,22]],"date-time":"2021-02-22T23:40:21Z","timestamp":1614037221000},"page":"787-792","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["To the fast calculation of the solvation free energy. 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