[gmx-users] hbonds

[Anton Feenstra]

Christian Schauz wrote:

> to whom it may concern:
> 
> I try to figure out what the right column in the hbdist.xvg file means because 
> it seems to be more than just the number of excisting hydrogen bonds at a 
> certain distance. I would be very thankful if you could explain to me what 
> the numbers in the right column mean.
> I tried following runs:
> I generated an hbdist file with g_hbond for one mdrun of 5 ps and another one 
> of 10 ps. The values in the right column of the hbdist file in the 5 ps run 
> were usually higher than those in the 10 ps run - why?

Without actually having checked, I'd say there should be three columns, 
first the distance, then the normalized occupance per bin 
(distribution), and last the 'raw' counts per bin (not normalized).
Are there no comments in the file that explain this?


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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