[gmx-users] Type of unit cell
shima_arasteh2001 at yahoo.com
Sat Apr 21 17:13:50 CEST 2012
So I can not change the type of unit cell in regenerating a job done before, right?
From: Mark Abraham <Mark.Abraham at anu.edu.au>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Saturday, April 21, 2012 7:23 PM
Subject: Re: [gmx-users] Type of unit cell
On 22/04/2012 12:00 AM, Shima Arasteh wrote:
Dear Gomacs friends,
>I'd like to know if it makes different in the last outcomes of a simulation when I change the box?
Yes, it changes.
For example I use dodecahedron instead of cubic one. I just know that I need to add less numbers of water molecules.
True. It's your call based on what you want to simulate.
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