Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aejh_v2_0.tar.gz(8318 Kbytes)|
|Manuscript Title: Modular reweighting software for statistical mechanical analysis of biased equilibrium data|
|Authors: Daniel J. Sindhikara|
|Program title: Modular reweighting version 2|
|Catalogue identifier: AEJH_v2_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 183(2012)1560|
|Programming language: C++, Python 2.6+, Perl 5+.|
|Operating system: Any.|
|Supplementary material: An updated version of the original manuscript (Comput. Phys. Commun. 182(2011)2227) is available.|
|Keywords: Statistical reweighting, WHAM, REMD, Replica exchange, Mbrella sampling, Bootstrap resampling, Enhanced sampling algorithm, Generalized-ensemble algorithm.|
|PACS: 05.10.-a, 07.05.Kf, 07.05.Tp.|
Does the new version supersede the previous version?: Yes
Nature of problem:
While equilibrium reweighting is ubiquitous, there are no public programs available to perform the reweighting in the general case. Further, specific programs often suffer from many library dependencies and numerical instability.
This package is written in a modular format that allows for easy applicability of reweighting in the general case. Modules are small, numerically stable, and require minimal libraries.
Reasons for new version:
Some minor bugs, some upgrades needed, error analysis added.
Summary of revisions:
Preprocessing scripts 1-5 minutes, WHAM engine < 1 minute, postprocess script ~ 1-5 minutes.
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