Re: [gmx-users] Check V for NVT‏

[Rama G]

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.

Best,

Juju





________________________________
From: Justin A. Lemkul <jalemkul at vt.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
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 
volume.

-Justin

> Thanks,
> 
> Juju
> 

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

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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