[gmx-users] Comparison of hydrogen bond number
OZENGIN at KU.EDU.TR
Sat Jan 20 14:07:23 CET 2007
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? I am so confused.
Thanks in advance
Department of Computational Science and Engineering
Koc University, Istanbul
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