[gmx-users] equilibrium for box of simulation
mra_bu at yahoo.com
Thu Oct 4 16:42:14 CEST 2012
So, when in the equilibrium stage, the box become small, there is one mistake in my system?
I don't know where is my mistake!
----- Original Message -----
From: Mark Abraham <Mark.Abraham at anu.edu.au>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Thursday, October 4, 2012 5:48 PM
Subject: Re: [gmx-users] equilibrium for box of simulation
On 5/10/2012 12:06 AM, mohammad agha wrote:
> Dear GROMACS Users,
> I asked this question before but I don't understand it!
> I placed several materials in my box of simulation for example box with 6nm*6nm*6nm and my materials are not placed in the smaller box but when I equilibrate my system, the box became smaller and temperature and pressure also equilibrate. my question is: is my system and equilibrate mistake, because of reach to smaller box? Is there equilibriums with reach to smaller box?
At least one of your volume, contents or model physics are not
consistent with the others, but only you can say which.
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