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

TL;DR

This paper analyzes how different move sets influence the folding kinetics of lattice polymers in Monte Carlo simulations, introducing a new implementation of the Metropolis algorithm and a method to identify kinetic traps.

Contribution

It presents a novel scheme for the Metropolis algorithm that ensures detailed balance and efficient convergence, along with a new quantity to detect kinetic traps in folding processes.

Findings

The new Metropolis scheme satisfies detailed balance.

The method effectively identifies kinetic traps.

Folding kinetics depend significantly on move set choices.

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.