Multicanonical molecular dynamics by variable-temperature thermostats and variable-pressure barostats

Cheng Zhang; Michael W. Deem

doi:10.1063/1.4773435

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arXiv · 1211.3714

Multicanonical molecular dynamics by variable-temperature thermostats and variable-pressure barostats

Cheng Zhang·Michael W. Deem

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Abstract

Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to sample these flat distributions by molecular dynamics. These methods use a variable temperature or pressure that is updated on the fly in the thermodynamic controller. These methods are illustrated on a Lennard-Jones system and a structure-based model of proteins.

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Cheng Zhang, Michael W. Deem. 2012-11-15. Multicanonical molecular dynamics by variable-temperature thermostats and variable-pressure barostats. https://doi.org/10.1063/1.4773435

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