[gmx-users] g_hbond

Isabella Daidone i.daidone at caspur.it
Wed Oct 19 15:10:19 CEST 2005


could you please tell me how the "HB lifetime" that the tool g_hbond gives 
in the output is calculated?
-Is it calculated by a single exponential of the hblife.xvg curve? (if so 
when I fit I don't get the same value :-)
-Is it obtained by direct averaging the mean residence time along the 


ps. 1) There might be a small error in the  hblife.xvg file. My trajectory 
is sampled every 2 ps and I get in the file: 1,3,5... instead of 2,4,6...
2) I'm using the 3.3 version and I get core when I try to use the option 
-sel (which I did not get with gromacs 3.1.4)

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