[gmx-users] g-hbond -sel problem
henrik at physc.su.se
Fri Jun 3 14:31:07 CEST 2005
I have tried to use the -sel command. Both using the beta and the 3.2.1
The problem that I get is that when using -sel and an index file
(originating from the command -hbn), I get NO hbonds at all.
But when using the -n command instead I get hbonds.
So, is there still a bug?
To check, I understand that when using -sel I would get a outfile where
I can see each individual hbond by itself (one coloumn per group in the
index file in the outfile?) and not as a group. Or would I still need o
run the program on each individual?
If the later, then it works with -n command, and it's just to rerun it
the needed times. and that we can script ofcourse...
Division of Physical Chemistry
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E-mail: Henrik at physc.su.se
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