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Journal of Chemical Physics / Volume 135 / Issue 23 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 135, 234107 (2011); http://dx.doi.org/10.1063/1.3669385 (12 pages)

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

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

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(Received 23 June 2011; accepted 21 November 2011; published online 19 December 2011)

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)]10.1103/PhysRevLett.93.150201 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

Article Outline

  1. INTRODUCTION
  2. ADVANCED MTS ALGORITHMS
    1. Canonical Nosé-Hoover-like thermostat
    2. Isokinetic ensemble
    3. Massive isokinetic Nosé-Hoover chain approach
  3. NUMERICAL RESULTS
  4. CONCLUSION

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)JCPSA6000135000011114110000001

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KEYWORDS and PACS

Keywords

integral equations, molecular dynamics method, numerical stability, thermostats, water

PACS

  • 61.20.Ja

    Computer simulation of liquid structure

  • 02.60.Nm

    Integral and integrodifferential equations

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3669385

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef Canadian crown

For access to fully linked references, you need to log in.
    I. P. Omelyan and A. Kovalenko, J. Chem. Phys. 135, 114110 (2011)JCPSA6000135000011114110000001.

    M. E. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992)JCPSA6000097000003001990000001.

    S. J. Stuart, R. Zhou, and B. J. Berne, J. Chem. Phys. 105, 1426 (1996)JCPSA6000105000004001426000001.

    P. Minary, G. J. Martyna, and M. E. Tuckerman, J. Chem. Phys. 118, 2510 (2003)JCPSA6000118000006002510000001.

    P. Minary, M. E. Tuckerman, and G. J. Martyna, Phys. Rev. Lett. 93, 150201 (2004).

    H. Kamberaj, R. J. Low, and M. P. Neal, J. Chem. Phys. 122, 224114 (2005)JCPSA6000122000022224114000001.

    H. Okumura, S. G. Itoh, and Y. Okamoto, J. Chem. Phys. 126, 084103 (2007)JCPSA6000126000008084103000001.

    R. Kutteh and R. B. Jones, Phys. Rev. E 61, 3186 (2000).

    T. Terada and A. Kidera, J. Chem. Phys. 116, 33 (2002)JCPSA6000116000001000033000001.

    I. P. Omelyan, J. Chem. Phys. 127, 044102 (2007)JCPSA6000127000004044102000001.

    M. Creutz and A. Gocksch, Phys. Rev. Lett. 63, 9 (1989).


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