Hi everyone,<br><br>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)?<br>
<br>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. <br><br>Select the terms you want from the following list by<br>
selecting either (part of) the name or the number or a combination.<br>End your selection with an empty line or a zero.<br>-------------------------------------------------------------------<br> 1 LJ-(SR) 2 Coulomb-(SR) 3 Coul.-recip. 4 Potential <br>
5 Kinetic-En. 6 Total-Energy 7 Temperature 8 Pressure-(bar)<br> 9 Box-X 10 Box-Y 11 Box-Z 12 Volume <br> 13 Density-(SI) 14 pV 15 Vir-XX 16 Vir-XY <br>
17 Vir-XZ 18 Vir-YX 19 Vir-YY 20 Vir-YZ <br> 21 Vir-ZX 22 Vir-ZY 23 Vir-ZZ 24 Pres-XX-(bar) <br> 25 Pres-XY-(bar) 26 Pres-XZ-(bar) 27 Pres-YX-(bar) 28 Pres-YY-(bar) <br>
29 Pres-YZ-(bar) 30 Pres-ZX-(bar) 31 Pres-ZY-(bar) 32 Pres-ZZ-(bar) <br> 33 #Surf*SurfTen 34 Mu-X 35 Mu-Y 36 Mu-Z <br> 37 T-SOL 38 Lamb-SOL <br><br>8 0<br>Last energy frame read 20000 time 4000.000 <br>
<br>Statistics over 2000001 steps [ 0.0000 thru 4000.0002 ps ], 1 data sets<br>All averages are exact over 2000001 steps<br><br>Energy Average RMSD Fluct. Drift Tot-Drift<br>-------------------------------------------------------------------------------<br>
Pressure (bar) 0.868069 194.562 194.557 0.00116891 4.67564<br><br><br>Thank you,<br><br>Lum<br>