[gmx-developers] g_hbond

Erik Marklund erikm at xray.bmc.uu.se
Wed Oct 6 16:03:14 CEST 2010

  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

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.


Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/

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