[gmx-users] Regarding Box-X Box-Y values from g_energy

[Alan Dodd]

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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