[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120203/e89e00ea/attachment.html>


More information about the gromacs.org_gmx-users mailing list