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CPHYSICS
2008

A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation

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A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
A scalable parallel algorithm has been designed to study long-time dynamics of many-atom systems based on the nudged elastic band method, which performs mutually constrained molecular dynamics simulations for a sequence of atomic configurations (or states) to obtain a minimum energy path between initial and final local minimum-energy states. A directionally heated nudged elastic band method is introduced to search for thermally activated events without the knowledge of final states, which is then applied to an ensemble of bands in a path ensemble method for long-time simulation in the framework of the transition state theory. The resulting molecular kinetics (MK) simulation method is parallelized with a space
Aiichiro Nakano
Added 10 Dec 2010
Updated 10 Dec 2010
Type Journal
Year 2008
Where CPHYSICS
Authors Aiichiro Nakano
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