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UWHAM (version 1.0)

Unbinned weighted histogram analysis method (UWHAM)

Description

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

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Version

Install

install.packages('UWHAM')

Monthly Downloads

143

Version

1.0

License

GPL (>= 2)

Homepage

http://www.stat.rutgers.edu/~ztan

Maintainer

Zhiqiang Tan

Last Published

January 26th, 2013

Functions in UWHAM (1.0)

cyclooctanol

A simulated tempering dataset of interaction parameters and binding energies

histw

Weighted histogram

uwham.phi

Unbinned weighted histogram analysis method (UWHAM) for estimating expectations

insert

Inserting a value into a vector

uwham.boot

Variance estimation for UWHAM based on block bootstrap

obj.fcn

The objective function for UWHAM

ligand2.soft

A dataset of binding energies with a soft-core interaction potential

UWHAM-package

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

uwham

Unbinned weighted histogram analysis method (UWHAM) for estimating free energies

ligand2.hard

A dataset of binding energies obtained with a conventional interaction potential