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Move set, algorithm, and folding kinetics of Monte Carlo simulations for lattice polymers

Yu-Pin Luo·Ming-Chang Huang·Yen-Liang Chou·Tsong-Ming Liaw
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Abstract

The effect of different move sets on the folding kinetics of the Monte Carlo simulations is analysed based on the conformation-network and the temperature-dependent folding kinetics. A new scheme of implementing Metropolis algorithm is given. The new method is shown to satisfy the detailed balance and converge efficiently towards thermal equilibrium. A new quantity, employed from the continuous time Monte Carlo method, is introduced to identify effectively the kinetic traps of foldings.

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Yu-Pin Luo, Ming-Chang Huang, Yen-Liang Chou, Tsong-Ming Liaw. 2005-12-13. Move set, algorithm, and folding kinetics of Monte Carlo simulations for lattice polymers. https://arxiv.org/abs/cond-mat/0512263

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