On Fri, Feb 3, 2012 at 2:38 PM, Mark Abraham <[email protected]>wrote:
> On 4/02/2012 12:34 AM, Chrisostomos Batistakis wrote: > > 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? > > > That's from an NVT simulation. > > Mark > > > Oh, sorry, I didn't imagine that it gives different options when doing NVT or NPT. I really apologise :-)
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