A simple method to accelerate configurational sampling for a generalized hybrid Monte Carlo method

Abstract

Abstract In this paper, a simple method to improve sampling efficiency of the generalized hybrid Monte Carlo (GHMC) method is presented. Compared to the standard GHMC method, our method is found to allow us to safely increase the time increment for solving an equation-of-motion in the GHMC calculations by a factor of 4. We have demonstrated various algorithmic parameter dependence on the sampling efficiency of a hydrated alanine dipeptide.