Simple bias potential for boosting molecular dynamics with the hyperdynamics scheme

Abstract

Two modifications of Voter’s hyperdynamics scheme offer significant speedup of molecular dynamics simulations. (1) A simple construction of the bias potential—a few tens of lines of code—is validated for three systems. (2) A local construction of the bias potential permits the use of intuition to further improve the statistical error. These results suggest widespread applicability and the possibility of overcoming the unfavorable exponential scaling of molecular dynamics simulations as the temperature is lowered.