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Mean force based temperature accelerated sliced sampling; Efficient reconstruction of high dimensional free energy landscapes

Pal, A.*; Pal, S.*; Verma, S.*; Shiga, Motoyuki   ; Nair, N. N.*

Temperature-accelerated sliced sampling is a computational method for high-dimensional free energy landscapes. In the conventional method, post-processing of the calculation has been required using the weighted histogram analysis method. In this study, we establish a refined approach without post-processing using the average force. We demonstrated the cases of the two-dimensional and four-dimensional free energy landscapes of alanine dipeptide and tripeptide, where they were computed within an error of about kcal/mol. Vast application of this method is expected for free energy calculations in computational chemistry.

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Category:Chemistry, Multidisciplinary

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