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Tetsuya Morishita, Satoru G. Itoh, Hisashi Okumura and Masuhiro Mikami On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamics Journal of Computational Chemistry 34

Version of Record online: 5 MAR 2013 | DOI: 10.1002/jcc.23267

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Logarithmic mean-force dynamics (LogMFD) is a method for free energy calculation, which uses a logarithmic form of free energy to efficiently explore free energy landscapes. Using LogMFD, free energy profiles can be obtained on-the-fly without postprocessing. This guide to using LogMFD details practical issues concerning protocol for choosing parameters and reducing errors due to energy dissipation.

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