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[Licence| Download | New Version Template] aejh_v1_0.tar.gz(20610 Kbytes)
Manuscript Title: Modular reweighting
Authors: Daniel J. Sindhikara
Program title: Modular reweighting software for statisical mechanical analysis of biased equilibrium data
Catalogue identifier: AEJH_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 182(2011)2227
Programming language: C/C++/python3.x/python2.x.
Computer: Any.
Operating system: Linux/Mac OSX.
RAM: 50-500MB
Keywords: reweighting, WHAM, REMD, umbrella sampling.
Classification: 4.13.

External routines: python3: math, os.path; c compiler: math.h, string.h, stdio.h, stdlib.h

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.

Solution method:
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.

Running time:
Preprocessing scripts 1-5 minutes, WHAM engine < 1 minute, postprocess script < 1 minute.