[gmx-users] hydrogen bond analysis

larif sofiene larifsofiene at gmail.com
Tue Oct 29 22:46:31 CET 2013

I'm working on a MD of a ligand-protein complex during 40 ns
i want to analyses ligand-protein interaction hydrogen bonds

My first question :
Should i analyses a minimized frame from clustering of the trajectory
           or should i analyses hydrogen bond occupancy over trajectory ?

My second question :
Is it more correct if i do my analysis over the equilibrated phase of MD
(based on RMSD, radius of gyration , etc ...) for example the last 10 ns,
than doing it over the whole trajectory (40 ns) ?.


More information about the gromacs.org_gmx-users mailing list