[gmx-users] Comparison of hydrogen bond number
Mark.Abraham at anu.edu.au
Tue Jan 23 03:51:12 CET 2007
OZGE ENGIN wrote:
> I could not understand a point related to the calculation of hydrogen bond numbers. In order to be sure, I wrote a script in which the hydrogen bond numbers were calculated during the whole trajectory. Firstly, I used the 30.0 degrees and 0.35 nm criteria, and I compared the results of two: The numbers were the same. After that, I tried the 60.0 and 0.35 nm criteria, but this time, the numbers were not the same.
> What is the problem?
Somebody is wrong :-) If you can find parameters for which they
disagree, find the bonds that they disagree about in a single structure
and see what is going on.
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