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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.