magiofer at gmail.com
Tue Jan 17 11:45:35 CET 2006
I'm trying and obtain the hydrogen bonds of a protein to a ligand or vice
versa. I get the number of hbonds forming during the course of the
trajectory (hbnum.xvg), the name of the donors and acceptors, but my
hbond.log file is always empty and so it is also the [hbonds_protein-ligand]
section of the hbond.ndx file. My command line was:
g_hbond -f traj.trr -s topol.tpr -g -num -dist -ang -hbn
is anything missing?
thanks for any help,
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