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Multibaric–multithermal ensemble molecular dynamics simulations

✍ Scribed by Hisashi Okumura; Yuko Okamoto

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
924 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We present new generalized‐ensemble molecular dynamics simulation algorithms, which we refer to as the multibaric–multithermal molecular dynamics. We describe three algorithms based on (1) the Nosé thermostat and the Andersen barostat, (2) the Nosé–Poincaré thermostat and the Andersen barostat, and (3) the Gaussian thermostat and the Andersen barostat. The multibaric–multithermal simulations perform random walks widely both in the potential‐energy space and in the volume space. Therefore, one can calculate isobaric–isothermal ensemble averages in wide ranges of temperature and pressure from only one simulation run. We test the effectiveness of the multibaric–multithermal algorithm by applying it to a Lennard–Jones 12‐6 potential system. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 379–395, 2006

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