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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
Version
1.1
1.0
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Install
install.packages('UWHAM')
Monthly Downloads
218
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)
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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