Mark Abraham skrev:
----- Original Message -----
From: Carla Jamous <carlajam...@gmail.com>
Date: Tuesday, June 1, 2010 17:48
Subject: [gmx-users] g_energy & graph .xvg
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Hi everyone,
please I have a practical question that may sound stupid but I can't figure out the answer.
When I run g_energy
I type the Energies I need, for example:
10 (Potential)
14 (Kinetic)
12 (Total)
My problem is even though I get the averages of the 3 energies on my screen, I can't get the three energies on the same graph (.xvg file).
Well they have wildly different values, so plotting all three together means
you can't see any fluctuations, so you might as well just look at the
averages... If you want all three with fluctuations, then you'll need to play
with the plotting program's functionality for representations and axes (for
xmgrace). See http://www.gromacs.org/Documentation/How-tos/Graphing_Data for
various ideas on plotting.
Mark
Zooming is of course an option. I for one find it helpful to inspect the
energies as a function of time to get an idea of the convergence time
for certain properties and to detect any wierdness in my setup that may
have ruined my simulations.
--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
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