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Multiple time scale molecular dynamics for fluids with orientational degrees of freedom. II. Canonical and isokinetic ensembles

Source: J. Chem. Phys. 135, 234107 (2012); http://dx.doi.org/10.1063/1.3669385

Published 19 December 2011

EDITORIALLY RELATED
  1. Multiple time scale molecular dynamics for fluids with orientational degrees of freedom. I. Microcanonical ensemble
    Igor P. Omelyan et al.
    J. Chem. Phys. 135, 114110 (2011)
KEYWORDS and PACS
Keywords
PACS
  • 61.20.Ja
    Computer simulation of liquid structure
  • 02.60.Nm
    Integral and integrodifferential equations
  • YEAR: 2011
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PUBLICATION DATA
ISSN:
1553-9628 (online)
Publisher:
AIP is a member of CrossRef AIP
Igor P. Omelyan1,2,3 and Andriy Kovalenko1,2
1National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada
2Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta T6G 2G8, Canada
3Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine, 1 Svientsitskii Street, UA-79011 Lviv, Ukraine
We have developed several multiple time stepping techniques to overcome the limitations on efficiency of molecular dynamics simulations of complex fluids. They include the modified canonical and isokinetic schemes, as well as the extended isokinetic Nosé-Hoover chain approach. The latter generalizes the method of Minary, Tuckerman, and Martyna for translational motion [Phys. Rev. Lett. 93, 150201 (2004)] to systems with both translational and orientational degrees of freedom. Although the microcanonical integrators are restricted to relatively small outer time steps of order of 16 fs, we show on the basis of molecular dynamics simulations of ambient water that in the canonical and isokinetic thermostats the size of these steps can be increased to 50 and 75 fs, respectively (at the same inner time step of 4 fs). Within the generalized isokinetic Nosé-Hoover chain algorithm we have derived, huge outer time steps of order of 500 fs can be used without losing numerical stability and affecting equilibrium properties ©2011 Canadian crown
History: Received 23 June 2011; accepted 21 November 2011; published 19 December 2011
Digital Object Identifier: http://dx.doi.org/10.1063/1.3669385

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