A Novel Path Sampling Method for the Calculation of Rate Constants

Details A Novel Path Sampling Method for the Calculation of Rate Constants A Novel Path Sampling Method for the Calculation of Rate Constants

2002-10-28

arxiv.org/abs/cond-mat/0210614v1

J. Chem. Phys. 118, 7762 (2003)

Physics

Condensed Matter

Statistical Mechanics

14 pages, including 13 figures, RevTeX4

Scientific paper

10.1063/1.1562614

We derive a novel efficient scheme to measure the rate constant of transitions between stable states separated by high free energy barriers in a complex environment within the framework of transition path sampling. The method is based on directly and simultaneously measuring the fluxes through many phase space interfaces and increases the efficiency with at least a factor of two with respect to existing transition path sampling rate constant algorithms. The new algorithm is illustrated on the isomerization of a diatomic molecule immersed in a simple fluid.

Affiliated with

Also associated with

No associations

Rating

A Novel Path Sampling Method for the Calculation of Rate Constants does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with A Novel Path Sampling Method for the Calculation of Rate Constants, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A Novel Path Sampling Method for the Calculation of Rate Constants will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-49492