Modular reweighting

by Daniel J. Sindhikara

Modular reweighting software (MR) is similar to other "WHAM" packages but is designed to be completely general, usable for all types of equilibrium simulations (REMD, HREMD, umbrella sampling, etc). The WHAM engine is also much more numerically stable, able to handle large energy differences by working in log space. Further it has very little dependencies and can be run with standard compilers.

News:
Mar 9, 2012: Official version 2 available online
Feb 8, 2012: Unofficial software and manual downloads for version 2.0 available here!
Feb 7, 2012: REMD in AMBER with bootstrap error analysis tutorial added!
Jan 4, 2012: I am currently doing a major overhaul on the supporting scripts and manual for MR. The new version will also have error analysis via bootstrap resampling. Expect a new release soon. Please contact me for an unofficial version.

Article:

Daniel J. Sindhikara, Modular reweighting software for statistical mechanical analysis of biased equilibrium data, 
Computer Physics Communications, Volume 183, Issue 7, July 2012, Pages 1560-1561, ISSN 0010-4655, 10.1016/j.cpc.2012.02.024.

v2.0 (official page), PDF
v2.0 (unofficial)
v1.0(official)

Official package download:
v2.0
v1.0

Unofficial package download:
v2.0
v1.0

Manual
v2.0 (latest)
v1.0

Tutorials page

Conversion scripts (convert time series data to "reduced energy" file): (please contact me about contributing)
REMD in AMBER (DJ Sindhikara)
Umbrella sampling in AMBER (via NCSU package) (DJ Sindhikara)

Current issues:
1) (v1.0) printpa function in analyzeweight.py prints incomplete histograms
2) (v1.0) Mathdomain error in analyzeweight.py

Fixes:
If you have problem with the analyzeweight script, Here is a temporary solution.
v2.0 should not have any of these problems