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

[Peter Tieleman]

David Bostick wrote:

>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 
>
>
>
>  
>
I'm interested ... Could you send me the code?
Cheers,
Peter

-- 
Dr. D. Peter Tieleman, Associate Professor, AHFMR Scholar
Dept. Biological Sciences, University of Calgary
2500 University Dr. NW Calgary, AB T2N1N4 Canada
Fax: (403) 289-9311 Web: http://moose.bio.ucalgary.ca