Hybrid Monte Carlo with non-uniform step size

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.

• Författare: Christian Holzgräfe; Arnab Bhattacherjee; Anders Irbäck
• Avdelning/ar: Beräkningsbiologi och biologisk fysik - Har omorganiserats
• Publiceringsår: 2014
• Språk: Engelska
• Publikation/Tidskrift/Serie: Journal of Chemical Physics
• Volym: 140
• Issue: 4
• Länkar: http://dx.doi.org/10.1063/1.4862687
• Dokumenttyp: Artikel i tidskrift
• Förlag: American Institute of Physics (AIP)
• Ämne: Other Physics Topics
• Status: Published
• ISBN/ISSN/Övrigt: ISSN: 0021-9606