Rugged Metropolis Sampling with Simultaneous Updating of Two Dynamical Variables

Details Rugged Metropolis Sampling with Simultaneous Updating of Two Dynamical Variables Rugged Metropolis Sampling with Simultaneous Updating of Two Dynamical Variables

2005-02-04

arxiv.org/abs/cond-mat/0502113v2

Phys. Rev. E 72, 016712 (2005)

Physics

Condensed Matter

Statistical Mechanics

8 pages, 5 figures. Revisions after referee reports. Additional simulations for temperatures down to 220K

Scientific paper

10.1103/PhysRevE.72.016712

The Rugged Metropolis (RM) algorithm is a biased updating scheme, which aims at directly hitting the most likely configurations in a rugged free energy landscape. Details of the one-variable (RM$_1$) implementation of this algorithm are presented. This is followed by an extension to simultaneous updating of two dynamical variables (RM$_2$). In a test with Met-Enkephalin in vacuum RM$_2$ improves conventional Metropolis simulations by a factor of about four. Correlations between three or more dihedral angles appear to prevent larger improvements at low temperatures. We also investigate a multi-hit Metropolis scheme, which spends more CPU time on variables with large autocorrelation times.

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