Journal
CHEMPHYSCHEM
Volume 6, Issue 9, Pages 1809-1814Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200400669
Keywords
Blue Moon sampling; constrained stochastics dynamics; free energy; mean force; reaction coordinates
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We give a new formula expressing the components of the mean force in terms of a conditional expectation which can be computed by Blue Moon sampling. This generalizes to the vectorial case a formula first derived by Ruiz-Montero et al. [Mol. Phys. 1997, 90, 925] for a scalar reaction coordinate. We also discuss how to compute this conditional average by means of constrained stochastic dynamics which, unlike the usual constrained molecular dynamics, introduces no bias. Finally, we give a new perspective on bias removal by using constrained molecular dynamics.
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