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Colored-noise thermostats à la carte

Abstract:

Recently, we have shown how a colored-noise Langevin equation can be used in the context of molecular dynamics as a tool to obtain dynamical trajectories whose properties are tailored to display desired sampling features. In the present paper, after having reviewed some analytical results for the stochastic differential equations forming the basis of our approach, we describe in detail the implementation of the generalized Langevin equation thermostat and the fitting procedure used to obtain ...

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Publisher copy:
10.1021/ct900563s

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Parrinello, M More by this author
Journal:
J. Chem. Theory Comput.
Volume:
2010
Issue:
4
Pages:
6
Publication date:
2012-04-03
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
URN:
uuid:97b57f86-0747-48af-b5d1-514e4d6ea6d5
Source identifiers:
298791
Local pid:
pubs:298791
Language:
English
Keywords:

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