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

David Bostick dbostick at scripps.edu
Thu Feb 3 20:49:42 CET 2005


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 Bostick			   |
The Scripps Research Institute     |
Dept. of Molecular Biology, TPC 6  |
10550 N. Torrey Pines Rd. 	   |
La Jolla, CA 92037		   |	
Phone: 858-784-9614		   |
Fax:   858-784-8688		   |
Email: dbostick at scripps.edu	   |

More information about the gromacs.org_gmx-developers mailing list