On 4/02/2012 1:10 AM, Chrisostomos Batistakis wrote:
On Fri, Feb 3, 2012 at 2:38 PM, Mark Abraham <[email protected]
<mailto:[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 :-)
No problem :) mdrun only writes relevant information, which can be
valuable if you're producing terabytes of data from a a simulation! So
no box size when it is constant :)
Mark
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
