Monte Carlo Simulations of Off-Lattice Polymers

TL;DR

This paper extends a recursive algorithm initially designed for lattice polymers to off-lattice polymers with Lennard-Jones and other potentials, enabling efficient free energy calculations and broader applicability.

Contribution

It introduces a versatile recursive algorithm for off-lattice polymer simulations, improving efficiency and ease of free energy computation compared to existing methods.

Findings

Algorithm applicable to off-lattice polymers with Lennard-Jones potentials

Enhanced efficiency over previous algorithms

Simplified free energy calculations

Abstract

We point out that a newly introduced recursive algorithm for lattice polymers has a much wider range of applicability. In particular, we apply it to the simulation of off-lattice polymers with Lennard-Jones potentials between non-bonded monomers and either delta or harmonic potentials between bonded monomers. Our algorithm allows particularly easy calculations of the free energy, and seems in general more efficient than other existing algorithms.