[gmx-users] Regarding Box-X Box-Y values from g_energy
Sona Aramyan
sona_aramyan at yahoo.com
Thu Nov 1 16:11:56 CET 2007
Thank you very much for your suggestion.
I've checked out. I've used isotropic pressure
coupling.
If anyone has more suggestion please share with me.
--- Alan Dodd <anoddlad at yahoo.com> wrote:
> Did you perhaps use semiisotropic pressure coupling?
> I'd expect the X-Y values to be the same for that.
>
> ----- Original Message ----
> From: Sona Aramyan <sona_aramyan at yahoo.com>
> To: Discussion list for GROMACS users
> <gmx-users at gromacs.org>
> Sent: Thursday, November 1, 2007 1:18:07 PM
> Subject: [gmx-users] Regarding Box-X Box-Y values
> from g_energy
>
> Dear gmx-users
>
>
> I have a system consisting from 128dppc bilayer
> which
> I've took from
>
http://moose.bio.ucalgary.ca/index.php?page=Structures_and_Topologies)
> and 1 molecule of DALA. I have 2ns run of it. In my
> g_energy output energy.xvg, in which I have Box-X
> Box-Y Box-Z values, the values of Box-X and Box-Y
> at
> every step of time have exactly same values.
>
> How can this two values change with the same
> quantity?
>
> Is this a real problem, can I use the results of the
> it or something is wrong with this simulation?
>
> I'm sending to you a part of my energy.xvg
>
> Any suggestions and advises will be very very
> appreciated.
>
>
>
> # This file was created by g_energy
> # which is part of G R O M A C S:
> # Gnomes, ROck Monsters And Chili Sauce
> # All this happened at: Thu Oct 25 15:12:53 2007
> #
> @ title "Gromacs Energies"
> @ xaxis label "Time (ps)"
> @ yaxis label "E (kJ mol\S-1\N)"
> @TYPE xy
> @ view 0.15, 0.15, 0.75, 0.85
> @ legend on
> @ legend box on
> @ legend loctype view
> @ legend 0.78, 0.8
> @ legend length 2
> @ s0 legend "Box-X"
> @ s1 legend "Box-Y"
> @ s2 legend "Box-Z"
> 0.000000 6.343720 6.343720 6.777830
> 4.000000 6.279631 6.279631 6.709337
> 8.000000 6.246550 6.246550 6.673972
> 12.000001 6.291696 6.291696 6.722235
> 16.000000 6.274485 6.274485 6.703831
> 20.000000 6.259673 6.259673 6.688022
> 24.000002 6.274458 6.274458 6.703805
> 28.000002 6.269053 6.269053 6.698055
> 32.000000 6.273066 6.273066 6.702339
> 36.000000 6.277720 6.277720 6.707294
> 40.000000 6.268405 6.268405 6.697363
> 44.000004 6.262165 6.262165 6.690718
> 48.000004 6.271516 6.271516 6.700673
> 52.000004 6.282900 6.282900 6.712825
> 56.000004 6.268004 6.268004 6.696920
> 60.000004 6.275951 6.275951 6.705416
> 64.000000 6.283990 6.283990 6.713978
> 68.000000 6.268332 6.268332 6.697258
> 72.000000 6.268672 6.268672 6.697591
> 76.000000 6.282032 6.282032 6.711858
> 80.000000 6.275910 6.275910 6.705327
> 84.000008 6.271963 6.271963 6.701087
> 88.000008 6.271978 6.271978 6.701059
> 92.000008 6.265982 6.265982 6.694634
> 96.000008 6.272739 6.272739 6.701852
> 100.000008 6.270991 6.270991 6.699977
> 104.000008 6.259323 6.259323 6.687513
> 108.000008 6.265584 6.265584 6.694173
> 112.000008 6.269279 6.269279 6.698182
> 116.000008 6.267590 6.267590 6.696383
> 120.000008 6.266372 6.266372 6.695080
> 124.000008 6.257270 6.257270 6.685329
> 128.000000 6.263762 6.263762 6.692231
> 132.000000 6.272191 6.272191 6.701218
> 136.000000 6.266236 6.266236 6.694935
> 140.000000 6.261252 6.261252 6.689645
> 144.000000 6.259418 6.259418 6.687694
> 148.000000 6.268799 6.268799 6.697742
> 152.000000 6.274210 6.274210 6.703519
> 156.000000 6.269886 6.269886 6.698938
> 160.000000 6.273304 6.273304 6.702565
> 164.000015 6.270255 6.270255 6.699334
> 168.000015 6.279771 6.279771 6.709496
> 172.000015 6.271050 6.271050 6.700203
> 176.000015 6.258578 6.258578 6.686853
> 180.000015 6.269828 6.269828 6.698884
> 184.000015 6.276379 6.276379 6.705905
> 188.000015 6.260080 6.260080 6.688455
> 192.000015 6.261606 6.261606 6.690063
> 196.000015 6.275762 6.275762 6.705174
> 200.000015 6.263684 6.263684 6.692267
>
>
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