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Photo of Anders Irbäck

Anders Irbäck

Professor

Photo of Anders Irbäck

Hybrid Monte Carlo with non-uniform step size

Author

  • Christian Holzgräfe
  • Arnab Bhattacherjee
  • Anders Irbäck

Summary, in English

The Hybrid Monte Carlo method offers a rigorous and potentially efficient approach to the simulation of dense systems, by combining numerical integration of Newton's equations of motion with a Metropolis accept-or-reject step. The Metropolis step corrects for sampling errors caused by the discretization of the equations of motion. The integration is usually performed using a uniform step size. Here, we present simulations of the Lennard-Jones system showing that the use of smaller time steps in the tails of each integration trajectory can reduce errors in energy. The acceptance rate is 10-15 percentage points higher in these runs, compared to simulations with the same trajectory length and the same number of integration steps but a uniform step size. We observe similar effects for the harmonic oscillator and a coarse-grained peptide model, indicating generality of the approach. (C) 2014 AIP Publishing LLC.

Department/s

  • Computational Biology and Biological Physics - Has been reorganised

Publishing year

2014

Language

English

Publication/Series

Journal of Chemical Physics

Volume

140

Issue

4

Document type

Journal article

Publisher

American Institute of Physics (AIP)

Topic

  • Other Physics Topics

Status

Published

ISBN/ISSN/Other

  • ISSN: 0021-9606