
Anders Irbäck
Professor

Hybrid Monte Carlo with non-uniform step size
Author
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 - Undergoing reorganization
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