[gmx-users] How to plot Pressure (bar) vs simulation time in ps

[Lum Nforbi]

Hi everyone,

I need to plot a graph of pressure (bar) vs run time (ps) but I am havin
problems with this because the graph's y-axis diplays energy (KJmol^-1)
instead of pressure. How can I correct this energy on the y-axiz of my plot
to pressure (bar)?

I have used this command to view the value of my pressure (g_energy -f
wfullmdrun_ener.edr -o wfullmdrun_PRESSURE4000ps.xvg) and I choose the
pressure in the table below in order to display the value.

Select the terms you want from the following list by
selecting either (part of) the name or the number or a combination.
End your selection with an empty line or a zero.
-------------------------------------------------------------------
  1  LJ-(SR)          2  Coulomb-(SR)     3  Coul.-recip.     4
Potential
  5  Kinetic-En.      6  Total-Energy     7  Temperature      8
Pressure-(bar)
  9  Box-X           10  Box-Y           11  Box-Z           12
Volume
 13  Density-(SI)    14  pV              15  Vir-XX          16
Vir-XY
 17  Vir-XZ          18  Vir-YX          19  Vir-YY          20
Vir-YZ
 21  Vir-ZX          22  Vir-ZY          23  Vir-ZZ          24
Pres-XX-(bar)
 25  Pres-XY-(bar)   26  Pres-XZ-(bar)   27  Pres-YX-(bar)   28
Pres-YY-(bar)
 29  Pres-YZ-(bar)   30  Pres-ZX-(bar)   31  Pres-ZY-(bar)   32
Pres-ZZ-(bar)
 33  #Surf*SurfTen   34  Mu-X            35  Mu-Y            36
Mu-Z
 37  T-SOL           38  Lamb-SOL

8 0
Last energy frame read 20000 time 4000.000

Statistics over 2000001 steps [ 0.0000 thru 4000.0002 ps ], 1 data sets
All averages are exact over 2000001 steps

Energy                      Average       RMSD     Fluct.      Drift
Tot-Drift
-------------------------------------------------------------------------------
Pressure (bar)             0.868069    194.562    194.557 0.00116891
4.67564


Thank you,

Lum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20091202/930d5fb1/attachment.html>