Learn R Programming

UWHAM (version 1.0)

UWHAM-package: A R package for the unbinned weighted histogram analysis method (UWHAM)

Description

UWHAM for estimating log-normalizing constants (or free energies) and expectations from multiple distributions (such as multiple generalized ensembles).

Arguments

Details

The R package UWHAM -- version 1.0 can be used for two main tasks:

  • to estimate log-normalizing constants (or free energies) from multiple distributions,

  • to estimate expectations from multiple distributions.

There are 3 main functions:

  • uwham(): to estimate free energies and associated variances,

  • uwham.phi(): to estimate expectations and associated variances,

  • uwham.boot(): to estimate variances based on block bootstrap.

The package also provides a function, histw(), for plotting weighted histograms.