7. Extending the Time Scale in Atomically Detailed Simulations

  1. Kenny B. Lipkowitz3 and
  2. Thomas R. Cundari4
  1. Alfredo E. Cárdenas1 and
  2. Eric Barth2

Published Online: 6 JAN 2009

DOI: 10.1002/9780470399545.ch7

Reviews in Computational Chemistry, Volume 26

Reviews in Computational Chemistry, Volume 26

How to Cite

Cárdenas, A. E. and Barth, E. (2008) Extending the Time Scale in Atomically Detailed Simulations, in Reviews in Computational Chemistry, Volume 26 (eds K. B. Lipkowitz and T. R. Cundari), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470399545.ch7

Editor Information

  1. 3

    Office of Naval Research, 875 North Randolph Street, Arlington, VA 22203-1995, USA

  2. 4

    Department of Chemistry, University of North Texas, Box 305070, Denton, Texas 76203-5070, USA

Author Information

  1. 1

    Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue, Tampa, FL 33620 USA

  2. 2

    Department of Mathematics and Computer Science, Kalamazoo College, 1200 Academy Street, Kalamazoo, MI 49006 USA

Publication History

  1. Published Online: 6 JAN 2009
  2. Published Print: 20 OCT 2008

ISBN Information

Print ISBN: 9780470388396

Online ISBN: 9780470399545

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Keywords:

  • time scale extension in atomically detailed simulations;
  • molecular dynamics simulations in medium-range force computation;
  • SDEL algorithm and SDEL trajectory

Summary

This chapter contains sections titled:

  • Introduction

  • Multiple Time-Step Methods

  • Extending the Time Scale: Path Methodologies

  • Conclusion

  • Appendix: MATLAB Scripts for the MTS Tutorial

  • Acknowledgment

  • References