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.

Blue moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics / Ciccotti, Giovanni; Raymond, Kapral; Eric Vanden, Eijnden. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - STAMPA. - 6:9(2005), pp. 1809-1814. [10.1002/cphc.200400669]

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

CICCOTTI, Giovanni;
2005

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
blue moon sampling; constrained stochastics dynamics; free energy; mean force; reaction coordinates
01 Pubblicazione su rivista::01a Articolo in rivista
Blue moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics / Ciccotti, Giovanni; Raymond, Kapral; Eric Vanden, Eijnden. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - STAMPA. - 6:9(2005), pp. 1809-1814. [10.1002/cphc.200400669]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/31655
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