[gmx-users] Orientation of DMSO
David van der Spoel
spoel at xray.bmc.uu.se
Fri Mar 30 08:03:06 CEST 2007
Dinesh Pinisetty wrote:
> As suggested I tried using g_order with an .ndx file for
> only DMSO molecules. I did get an output file which did not have
> anything in it.
> # This file was created by g_order which is part of G R O M A C S:
> # GROningen MAchine for Chemical Simulation # All this happened at: Thu
> Mar 29 17:00:05 2007#
> @ title "Order tensor diagonal elements"
> @ xaxis label "Atom"
> @ yaxis label "S"
> @TYPE xy
> I did not get any data, what I desire to achieve is to get an
> orientation profile for DMSO molecules. Can anyone please suggest me how
> to achieve it.
I didn't follow this thread, but g_order is not what you want. You may
want to try g_dipoles -sl instead.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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