Adaptive single replica multiple state transition interface sampling
نویسندگان
چکیده
منابع مشابه
Adaptive single replica multiple state transition interface sampling.
The multiple state transition path sampling method allows sampling of rare transitions between many metastable states, but has the drawback that switching between qualitatively different pathways is difficult. Combination with replica exchange transition interface sampling can in principle alleviate this problem, but requires a large number of simultaneous replicas. Here we remove these drawbac...
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متن کاملMultiple state transition path sampling.
We developed a multiple state transition path sampling (TPS) approach in which it is possible to simultaneously sample pathways connecting a number of different stable states. Based on the original formulation of the TPS we have extended the path ensemble to include trajectories connecting not only two distinct stable states but any two states defined within a system. The multiple state TPS app...
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The multiple state transition interface sampling (TIS) framework in principle allows the simulation of a large network of complex rare event transitions, but in practice suffers from convergence problems. To improve convergence, we combine multiple state TIS [J. Rogal and P. G. Bolhuis, J. Chem. Phys. 129, 224107 (2008)] with replica exchange TIS [T. S. van Erp, Phys. Rev. Lett. 98, 268301 (200...
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We have applied the recently developed multiple state transition interface sampling approach to alanine dipeptide in explicit water. We extract the rate constant matrix for configurational changes between each pair of metastable states. The results are comparable with values from previous literature and show that the method is applicable to biomolecular systems.
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4813777