Avoiding a Pitfall in Dynamically Optimized Monte Carlo Method

  • M. Fasnacht
  • R. H. Swendsen
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 86)

Abstract

This paper examines a problem that might occur during the equilibration phase in simulations using the Dynamically Optimized Monte Carlo Method (DOMC) [1], a method for the simulation of anisotropic and inhomogeneous systems such as biological molecules. A criterion to detect the problem is presented along with an extension of DOMC to improve performance of the method during equilibration. The improved DOMC method is shown to perform well on test cases.

Keywords

Anisotropy Explosive Mellon 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    D. Bouzida, S. Kumar, R.H. Swendsen: Phys. Rev. A 45(12), 8894 (1992)ADSCrossRefGoogle Scholar
  2. 2.
    T. Schlick, R.D. Skeel, A.T. Brunger, L.V. Kale, J.A. Board, J. Hermans, K. Schulten: J. Comp. Phys 151, 9 (1999)MathSciNetADSMATHCrossRefGoogle Scholar
  3. 3.
    M. Karplus, G.A. Petsko: Nature 347, 631 (1990)ADSCrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2001

Authors and Affiliations

  • M. Fasnacht
    • 1
  • R. H. Swendsen
    • 1
  1. 1.Physics DepartmentCarnegie Mellon UniversityPittsburghUSA

Personalised recommendations