[gmx-users] g_hbond question ... solvent insertion

Senthil Kandasamy senthilk at engin.umich.edu
Thu Mar 13 01:03:11 CET 2003


Hi all, 

I do not fully understand the -ins (Solvent inserted) option of
g_hbond.when used, it provides an xpm with hbonds:  1. present 2.
inserted and 3. present and inserted.
What exactly are we calculating here? The insert.dat file shows, at a
given time, a solvent (OW), a donor (N or OH) with a distance and an
angle, and an acceptor (O) with a distance and an angle. What do these
various angles and distances represent? Is there any reference that I
can look at?

Thanks.

Senthil





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