[gmx-users] table extension problem

Berk Hess gmx3 at hotmail.com
Thu Nov 24 15:46:37 CET 2005

>From: Fernando Mattio <mattiofer at gmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] table extension problem
>Date: Thu, 24 Nov 2005 15:36:18 +0100
>    Hi Berk,
>    I think  I understood what you  wrote.... But... Why the  simulation
>with  just part of the  ice  runned until the end??? Maybe  because  the
>size of the ice wasn´t very significant??? So maybe if I just increase my
>box size it perhaps works... What´s your opinion about?
>    Anyway, if it didn´t work, then I must not use pressure coupling, and 
>this reason I will have no control about the pressure, is it right?

If the pressure is close to the reference pressure, the scaling will be 
and the chance of crashing as well. When you add more things the pressure
might be quite high and the scaling large.

Using constant volume should solve the problem.


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