Simulation of Lattice Polymers with Multi-Self-Overlap Ensemble

Yukito Iba; George Chikenji; Macoto Kikuchi

doi:10.1143/jpsj.67.3327

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Simulation of Lattice Polymers with Multi-Self-Overlap Ensemble

Yukito Iba·George Chikenji·Macoto Kikuchi

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Abstract

A novel family of dynamical Monte Carlo algorithms for lattice polymers is proposed. Our central idea is to simulate an extended ensemble in which the self-avoiding condition is systematically weakened. The degree of the self-overlap is controlled in a similar manner as the multicanonical ensemble. As a consequence, the ensemble --the multi-self-overlap ensemble-- contains adequate portions of self-overlapping conformations as well as higher energy ones. It is shown that the multi-self-overlap ensemble algorithm reproduce correctly the canonical averages at finite temperatures of the HP model of lattice proteins. Moreover, it outperforms massively a standard multicanonical algorithm for a difficult example of a polymer with 8-stickers. Alternative algorithm based on exchange Monte Carlo method is also discussed.

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Yukito Iba, George Chikenji, Macoto Kikuchi. 1998-07-16. Simulation of Lattice Polymers with Multi-Self-Overlap Ensemble. https://doi.org/10.1143/jpsj.67.3327

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