[gmx-users] g_hbond routine
velia.minicozzi at roma2.infn.it
Fri Nov 30 16:41:58 CET 2012
Dear gromacs users,
in the Gromacs manual pages (version 4.5.3 page 211) there are the
criteria to have an Hbond.
r < 0.35 nm, where r is the Donor-Acceptor distance
alpha < 30°, where alpha is the Hydrogen-Donor-Acceptor angle
in the Manual page for g_hbond (version 4.5.3 page 275) it is written
"Hydrogen bonds are determined based on cutoffs for the
angle Acceptor - Donor - Hydrogen (zero is extended) and the distance
Hydrogen - Acceptor"
and even in the file that exits by using the option -dist the xaxis
label is "Hydrogen - Acceptor Distance (nm)"
but I think this is the Donor-Acceptor distance because it seems too big
to be the Hydrogen-Acceptor distance.
Which distance is it?
Thank you very much,
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