Blue Moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics

Publication Type:

Journal Article

Authors:

Ciccotti, G.; Kapral, R.; Vanden-Eijnden, E.

Source:

ChemPhysChem, Volume 6, Number 9, p.1809-1814 (2005)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-24944568819&doi=10.1002%2fcphc.200400669&partnerID=40&md5=d7894eb88f3b246c6d51398ee7d3dfe6

Abstract:

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. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.

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