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DOE OSTI · 1045413

Accelerated Molecular Dynamics Methods [Slides]

Perez, Danny
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Abstract

The molecular dynamics method, although extremely powerful for materials simulations, is limited to times scales of roughly one microsecond or less. On longer time scales, dynamical evolution typically consists of infrequent events, which are usually activated processes. This course is focused on understanding infrequent-event dynamics, on methods for characterizing infrequent-event mechanisms and rate constants, and on methods for simulating long time scales in infrequent-event systems, emphasizing the recently developed accelerated molecular dynamics methods (hyperdynamics, parallel replica dynamics, and temperature accelerated dynamics). Some familiarity with basic statistical mechanics and molecular dynamics methods will be assumed.

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74 ATOMIC AND MOLECULAR PHYSICSMOLECULAR DYNAMICS METHODREPLICASSTATISTICAL MECHANICS

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BibTeXRIS

Perez, Danny. 2011-01-04. Accelerated Molecular Dynamics Methods [Slides]. https://doi.org/10.2172/1045413

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