[gmx-users] g_hbond

Nilesh Dhumal ndhumal at andrew.cmu.edu
Fri Jul 10 03:02:45 CEST 2015


I am calculating g_hbond for water system.  I have a question about
specifying two group for calculating hydrogen bond.

Do I specify atoms in triplet(O-H---O)?
Can I specify O-H as one group (Donor-Hydrogen) and O in other group
Default  -r cutoff is 0.35nm. Is the distance between hydrogen---acceptor
or distance between donor---acceptor?



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