[gmx-users] g_energy for density calculation
Chrisostomos Batistakis
tomyvanbatis at gmail.com
Fri Feb 3 14:34:19 CET 2012
Dear all
I would like to calculate the total density vs time in my system during an
NPT simulation. I read the manual that I have to use the g_energy command
in order to do that. My problem is that when I am running:
*
g_energy -f a.edr **-s b.tpr **-o c.xvg*
it gives me only these options:
*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 Position-Rest. 4
Potential
5 Kinetic-En. 6 Total-Energy 7 Conserved-En. 8
Temperature
9 Pressure 10 Constr.-rmsd 11 Vir-XX 12
Vir-XY
13 Vir-XZ 14 Vir-YX 15 Vir-YY 16
Vir-YZ
17 Vir-ZX 18 Vir-ZY 19 Vir-ZZ 20
Pres-XX
21 Pres-XY 22 Pres-XZ 23 Pres-YX 24
Pres-YY
25 Pres-YZ 26 Pres-ZX 27 Pres-ZY 28
Pres-ZZ
29 #Surf*SurfTen 30 Mu-X 31 Mu-Y 32
Mu-Z
33 T-System *
Can anybody help me?
Thanks in advance, Chrysostomos
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