[gmx-developers] corrections and improvement to g_wham.c

[David Bostick]

Hello,

I have recently fixed the g_wham (gmx_wham.c) code for my own purposes.  I 
have also made improvements that allow one to calculate multiple PMF 
profiles at once. I have tested it and it seems to work fine. If anyone is 
interested in incorporating these improvements in the distribution please 
let me know and I will send you my code.

The code does not implement multiple file input, but neither does the 
current gmx_wham in CVS or in gmx3.2.1.  As far as I could tell the 
gmx_wham.c in CVS or gmx3.2.1 is broken, so definitely this code will be 
an improvement in any case.  

Please let me know,  thanks,
David 



-- 
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David Bostick			   |
The Scripps Research Institute     |
Dept. of Molecular Biology, TPC 6  |
10550 N. Torrey Pines Rd. 	   |
La Jolla, CA 92037		   |	
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