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Query: UMLS:C0751295 (
memory loss
)
3,619
document(s) hit in 31,850,051 MEDLINE articles (0.00 seconds)
We introduce a path sampling method for the computation of rate constants for complex systems with a highly diffusive character. Based on the recently developed transition interface sampling (
TIS)
algorithm this procedure increases the efficiency by sampling only parts of complete transition trajectories. The algorithm assumes the
loss of memory
for diffusive progression along the reaction coordinate. We compare the new partial path technique to the TIS method for a simple diatomic system and show that the computational effort of the new method scales linearly, instead of quadratically, with the width of the diffusive barrier. The validity of the
memory loss
assumption is also discussed.
...
PMID:Rate constants for diffusive processes by partial path sampling. 1526 72
We propose a Reweighted Partial Path (RPP) method to compute free energy profiles for diffusive processes in single Transition Interface Sampling (
TIS)
or Forward Flux Sampling (FFS) simulations. The method employs a partial path reweighting strategy, based on the
memory loss
assumption for diffusive systems, to derive the equilibrium distribution of states along a chosen order parameter from TIS or FFS trajectories. No additional calculations such as reverse TIS or umbrella sampling are required. The application of the RPP method is demonstrated by calculating the nucleation free energy of early-stage Cu precipitates in a dilute Fe-Cu alloy.
...
PMID:An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations. 3084 94
