[gmx-users] (no subject)
jalemkul at vt.edu
Thu Dec 1 13:45:24 CET 2016
On 12/1/16 7:24 AM, Gregory Man Kai Poon wrote:
> Hi all:
> I am trying to use hbond in Gromacs 5.1.4 to analyze water-mediated hydrogen
> bonding between two objects simulated in water. The GROMACS manual discusses
> this in a Figure (9.8) - "water insertion". There is nothing in the online
> documentation as to how this should be done except a single mention with the
> -hbm option, which I tried. It generated .xpm files such as the one
> attached. They open, as far as I can tell, a very vertically compressed plot
> which I can make nothing out of. Attempts to convert them to eps using
> xpm2eps output similar results.
You can use an .m2p file to adjust the sizes of the x- and y-axes to make it
legible. The real value is in the data within, though. You have to map the
actual participating groups (the output of of -hbn) with the individual time
series in the .xpm from -hbm.
> So my questions are two-fold: 1) What is happening with the .xpm files? 2)
> Am I using the correct hbond option to enumerate water-mediated hydrogen
To actually analyze water-mediated H-bonds requires additional work that GROMACS
tools don't do. You need to analyze water H-bonds with the two groups of
interest separately, then determine if the same water is H-bonded to a moiety in
both of those groups in the same frame. This is where tracing the H-bonds in
the .xpm file is useful.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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