Facile implementation of integrated tempering sampling method to enhance the sampling over a broad range of temperatures

TL;DR

This paper introduces a simplified integrated tempering sampling method that efficiently enhances sampling across a wide temperature range by deriving parameters from canonical averages, validated on various systems.

Contribution

A new version of ITS that derives parameters from canonical averages, eliminating the need for partition function estimation, simplifying implementation.

Findings

Effective sampling over broad temperature ranges demonstrated.

Validated on Lennard-Jones fluid, peptide, and polymer systems.

Improved efficiency over previous methods.

Abstract

Integrated tempering sampling (ITS) method is an approach to enhance the sampling over a broad range of energies and temperatures in computer simulations. In this paper, a new version of integrated tempering sampling method is proposed. In the new approach presented here, we obtain parameters such as the set of temperatures and the corresponding weighting factors from canonical average of potential energies. These parameters can be easily obtained without estimating partition functions. We apply this new approach to study the Lennard-Jones fluid, the ALA-PRO peptide and the single polymer chain systems to validate and benchmark the method.