[gmx-developers] corrections and improvement to g_wham.c
tieleman at ucalgary.ca
Thu Feb 3 21:53:53 CET 2005
David Bostick wrote:
>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,
I'm interested ... Could you send me the code?
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
More information about the gromacs.org_gmx-developers