[gmx-users] How to interpret gmx H_bond analysis?
Adarsh V. K.
adarsh_p130085bt at nitc.ac.in
Tue Jun 13 17:27:32 CEST 2017
Dear gmx users,
How to interpret gmx H_bond analysis?
I have done 20 ns simulation of a protein-ligand complex
(Enzyme-inhibitor). The H-bond analysis shows absence of H-bonds (zero) in
several frames during the first 2ns of simulation. But from 2 ns onwards
consistent (at least one) H bonds are seen till the end of simulation
How can we interpret this protein-ligand simulation.
Whether the ligand will 'fall off' from the protein during the first 2 ns
of simulation since there are many zero H bonds till reaching 2 ns?
Why consistent H bonds after 2ns seen ?
Regards,
Adarsh V. K.
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