Ontology highlight
ABSTRACT:
SUBMITTER: Zhang X
PROVIDER: S-EPMC3017371 | biostudies-literature | 2010 Sep
REPOSITORIES: biostudies-literature
Zhang Xin X Bhatt Divesh D Zuckerman Daniel M DM
Journal of chemical theory and computation 20100901 10
To quantify the progress in the development of algorithms and forcefields used in molecular simulations, a general method for the assessment of the sampling quality is needed. Statistical mechanics principles suggest the populations of physical states characterize equilibrium sampling in a fundamental way. We therefore develop an approach for analyzing the variances in state populations, which quantifies the degree of sampling in terms of the effective sample size (ESS). The ESS estimates the nu ...[more]