Re: [gmx-users] Check V for NVT
jujurama at yahoo.com
Sat Aug 14 00:39:32 CEST 2010
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 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
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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