Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 15, Issue 1, Pages S113-S120Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/15/1/314
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We have adapted the transition path sampling algorithm for the study of activated diffusive processes in complex systems, in which the system has to overcome a high and rough free energy barrier. The new scheme is based on the stochastic shooting procedure and employs molecular dynamics trajectories with an Andersen thermostat as a noise generator. The algorithm is illustrated on a diffusive process in a dense Lennard-Jones fluid.
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