[gmx-users] question about g_hbond
nidhikatyal1989 at gmail.com
Sun Sep 1 18:50:51 CEST 2013
I would like to calculate number of contacts between two groups, for which
I am using following command:
g_hbond -f *.xtc -s *.tpr -num *.xvg -contact -b 49000 -e 50000
I am getting 0 as the output. But when I am calculating number of hydrogen
bonds between the same two groups by using the above command without
contact option I am getting 5.2 as the output.
My question is wouldn't number of contacts be higher than number of
hydrogen bonds since hydrogen bonds are subset of contacts.
Thanks in advance.
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