Ontology highlight
ABSTRACT:
SUBMITTER: Meng Y
PROVIDER: S-EPMC4894281 | biostudies-literature | 2015 Aug
REPOSITORIES: biostudies-literature
Journal of chemical theory and computation 20150707 8
The weighted histogram analysis method (WHAM) is a standard protocol for postprocessing the information from biased umbrella sampling simulations to construct the potential of mean force with respect to a set of order parameters. By virtue of the WHAM equations, the unbiased density of state is determined by satisfying a self-consistent condition through an iterative procedure. While the method works very effectively when the number of order parameters is small, its computational cost grows rapi ...[more]