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

摘要

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.