[gmx-users] %exist hydrogen bond

Justin A. Lemkul jalemkul at vt.edu
Wed Feb 23 13:30:16 CET 2011

leila karami wrote:
> Dear Justin
> yes, I deleted my previous "summary_HBmap.dat" before running the modified script.

Send me your input files (.ndx, .pdb, .xpm) off-list and I will have a look. 
Removing the "SOL" conditional is the only thing preventing water H-bonds from 
being considered.  The exact fix that I gave you worked for someone else a while 
back, so I don't know why it's not working for you.


> -- 
> Leila Karami
> Ph.D. student of Physical Chemistry
> K.N. Toosi University of Technology
> Theoretical Physical Chemistry Group


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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