UWHAM-package {UWHAM}

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).

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.