[gmx-developers] g_hbond

[Erik Marklund]

  Francesco Oteri skrev 2010-10-01 15.17:
> Dear gromacs developers,
> I will ask if is possible adding an option in g_hbond that to print, 
> for each frame, the revealed hydrogen bond.
> I think to something like:
>
> time donors acceptors hbond_distance hbond_angle
>
>
> Each time I change gromacs version, I heve to add this option to the 
> code. Since is tedious but not difficult, I ask to developers to do this.
> Having such a list makes easy monitoring each single h-bond with 
> simple awk script without manipulating the .xpm file.
>
> If you want, I can send you the code I wrote to print the list, using 
> the 4.0.7 version
>
>
> Francesco
Hi,

Would this really be information that can not be found in the -hbm and 
-hbn output? If not, I would rather see a script that uses mentioned 
files to produce the output you describe.

Cheers,

-- 
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
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erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/