Re: [gmx-users] Check V for NVT‏

Rama G jujurama at
Sat Aug 14 00:39:32 CEST 2010

Thanks Justin,

but I did not find them, what I found are Vir-XY, YZ, XX,....
Are these the same as Box-X, Y, Z, or perhaps can be converted to?
Btw, I am using 4.0.7 version.

One more Q', I saw your great gromacs tutorial at VT, but I am kinda confused you 
used both NPT and NVT in position restraint step,
while 'official' tutorial by JE Kerrigan only used NPT, would that affect the 
final results? Sorry, newbie here.



From: Justin A. Lemkul <jalemkul at>
To: Discussion list for GROMACS users <gmx-users at>
Sent: Fri, August 13, 2010 3:23:40 PM
Subject: Re: [gmx-users] Check V for NVT‏

Rama G wrote:
> Hi Gmx users,
> I am using 4.0.X version of Gromacs and doing a NVT simulation. Now I wanna 
>check if the Volume is constant after the simulation.
> I tried g_energy but did not find "Volume" in the pool of the options. Can 
>anyone help me?

Box-X, -Y, and -Z are in the .edr file.  From these, you can calculate the 


> Thanks,
> Juju

-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at] | (540) 231-9080

-- gmx-users mailing list    gmx-users at
Please search the archive at before posting!
Please don't post (un)subscribe requests to the list. Use the www interface or 
send it to gmx-users-request at
Can't post? Read

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the gromacs.org_gmx-users mailing list