[gmx-users] g_energy for density calculation

[Chrisostomos Batistakis]

On Fri, Feb 3, 2012 at 2:38 PM, Mark Abraham <Mark.Abraham at anu.edu.au>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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