Monte Carlo Update for Chain Molecules: Biased Gaussian Steps in Torsional Space

Details Monte Carlo Update for Chain Molecules: Biased Gaussian Steps in Torsional Space Monte Carlo Update for Chain Molecules: Biased Gaussian Steps in Torsional Space

2001-03-28

arxiv.org/abs/cond-mat/0103580v1

J. Chem. Phys. 114 (2001) 8154-8158

Physics

Condensed Matter

Soft Condensed Matter

14 pages, 4 figures

Scientific paper

10.1063/1.1364637

We develop a new elementary move for simulations of polymer chains in torsion angle space. The method is flexible and easy to implement. Tentative updates are drawn from a (conformation-dependent) Gaussian distribution that favors approximately local deformations of the chain. The degree of bias is controlled by a parameter b. The method is tested on a reduced model protein with 54 amino acids and the Ramachandran torsion angles as its only degrees of freedom, for different b. Without excessive fine tuning, we find that the effective step size can be increased by a factor of three compared to the unbiased b=0 case. The method may be useful for kinetic studies, too.

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