<span class="gmail_quote"><br><br></span>Dear Gromacs users,<br>
I am trying to analyze hydrogen bonding between a Protein and Drug by
g_hbond from .xtc and .tpr and .ndx files. I am getting expected
results when the H-bond donor and the hydrogen atom is from protein
while the hydrogen bond acceptor atom is in the drug. The results are,
however, wrong when I am trying to look for H-bond when the donor and
hydrogen atoms are from the drug molecule and acceptor atoms are in the
protein. My atom names in the drug molecule sometimes start with N or
A, such as NC6 (a carbon), NN6 (a nitrogen), NH61 (a hydrogen) etc. and
g_hbond is considering all these atoms as hydrogen bond acceptor. I
would appreciate if somebody gives a hint to calculate the correct
hydrogen bonds in my system.<br>
<br>
Thanks<br><span class="sg">
<span><br>Geeta Kant<br>Ph.D. student, <br>NIMHANS, Bangalore, India<br>
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