[gmx-users] g_energy & graph .xvg
carlajamous at gmail.com
Tue Jun 1 10:08:21 CEST 2010
Thank you all,
the xmgrace -nxy
but you're right, it's more useful to see the fluctuations.
On Tue, Jun 1, 2010 at 10:02 AM, Erik Marklund <erikm at xray.bmc.uu.se> wrote:
> Mark Abraham skrev:
> ----- Original Message -----
>> From: Carla Jamous <carlajamous at gmail.com>
>> Date: Tuesday, June 1, 2010 17:48
>> Subject: [gmx-users] g_energy & graph .xvg
>> To: Discussion list for GROMACS users <gmx-users at 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.
> 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
> erikm at xray.bmc.uu.se http://folding.bmc.uu.se/
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the www interface
> or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users