Opbouwrestauraties voor kroon- en brugwerk

Bolhuis, H.P.B.; Pameijer, J.H.N.

doi:10.1007/978-90-313-7318-5_33

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2002

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(2 citation statements)

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“…Further improvement of efficiency can be achieved by allowing the path length to fluctuate, in order to reduce the number of required MD time steps. We will report on this in a future publication [15].…”

Section: Discussionmentioning

confidence: 92%

“…For more complex processes we expect the TPS with the ordinary shooting move to break down completely. Indeed, preliminary calculations show that for biomolecular isomerization there is no acceptance at all when using the original shooting move [15]. In that case, the Andersen one-way shooting method advocated here might enable proper sampling of the path ensemble.…”

Section: Numerical Resultsmentioning

confidence: 99%

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Transition path sampling on diffusive barriers

Bolhuis

2002

J. Phys.: Condens. Matter

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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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Section: Discussionmentioning

confidence: 92%

Section: Numerical Resultsmentioning

confidence: 99%