Automated sampling assessment for molecular simulations using the effective sample size (1002.3802v1)

Abstract: To quantify the progress in development of algorithms and forcefields used in molecular simulations, a method for the assessment of the sampling quality is needed. We propose a general method to assess the sampling quality through the estimation of the number of independent samples obtained from molecular simulations. This method is applicable to both dynamic and nondynamic methods and utilizes the variance in the populations of physical states to determine the ESS. We test the correctness and robustness of our procedure in a variety of systems--two-state toy model, all-atom butane, coarse-grained calmodulin, all-atom dileucine and Met-enkaphalin. We also introduce an automated procedure to obtain approximate physical states from dynamic trajectories: this procedure allows for sample--size estimation for systems for which physical states are not known in advance.