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Configurational temperature control for atomic and molecular systems

Travis, K.P. and Braga, C. (2008) Configurational temperature control for atomic and molecular systems. The Journal of Chemical Physics, 128 (1). 014111.


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A new configurational temperature thermostat suitable for molecules with holonomic constraints is derived. This thermostat has a simple set of motion equations, can generate the canonical ensemble in both position and momentum space, acts homogeneously through the spatial coordinates, and does not intrinsically violate the constraints. Our new configurational thermostat is closely related to the kinetic temperature Nosé-Hoover thermostat with feedback coupled to the position variables via a term proportional to the net molecular force. We validate the thermostat by comparing equilibrium static and dynamic quantities for a fluid of n-decane molecules under configurational and kinetic temperature control. Practical aspects concerning the implementation of the new thermostat in a molecular dynamics code and the potential applications are discussed.

Item Type: Article
Copyright, Publisher and Additional Information: © 2008 American Institute of Physics. This is an author produced version of a paper published in Journal of Chemical Physics. Uploaded in accordance with the publisher's self-archiving policy.
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield)
Depositing User: Sherpa Assistant
Date Deposited: 14 Feb 2008 10:33
Last Modified: 08 Feb 2013 16:55
Published Version: http://dx.doi.org/10.1063/1.2815768
Status: Published
Publisher: American Institute of Physics
Refereed: Yes
Identification Number: 10.1063/1.2815768
URI: http://eprints.whiterose.ac.uk/id/eprint/3634

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