[gmx-users] How to change the box size during simuation

Berk Hess gmx3 at hotmail.com
Wed Oct 10 11:12:28 CEST 2007

>From: "WU Yanbin" <wuyb02 at gmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] How to change the box size during simuation
>Date: Tue, 9 Oct 2007 17:40:21 -0500
>   Now I'm simulating infinite molecules. I want to change the box size a 
>bit every time step so as to induce some stress in this system.
>   Is there any way in gromacs to do this, apart from modifying the code?

You can use pressure coupling to apply a stress and induce a strain
or you can use the deform option to apply a strain and induce stress.


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