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Introduction

These programs (wham and wham-2d) implement the Weighted Histogram Analysis Method of Kumar, et al (``Multidimensional free-energy calculations using the weighted histogram analysis method'', J. Comput. Chem., 16:1339-1350, 1995). The code generally follows the notation used by Benoit Roux (``The calculation of the potential of mean force using computer simulations'', Comput. Phys. Comm., 91:275-282, 1995). Consult these papers for the theoretical background and justification for the method.

This code is available for download from my web page (http://membrane.urmc.rochester.edu/content/wham/). The code doesn't change all that often, but it's probably worth checking periodically. If you run into trouble using these programs, feel free to contact me (alan_grossfield@urmc.rochester.edu), and I'll try to help you. This code is available under the GPL and BSD licenses, as you prefer. The exception to this licensing is a set of routines from Numerical Recipes, which is not mine to give away.

If you use this code as part of an original piece of research, I'd appreciate a reference or acknowledgment. There's no publication to reference, so please use something like:

Grossfield, A, ``WHAM: an implementation of the weighted histogram analysis method'', http://membrane.urmc.rochester.edu/content/wham/, version XXXX

For that matter, just letting me know what you're using my code for would be nice, although again I don't insist upon it.

Suggestions and patches are welcome.


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Alan Grossfield 2010-06-20