[gmx-users] table extension problem

Berk Hess gmx3 at hotmail.com
Thu Nov 24 14:55:26 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: [gmx-users] table extension problem
>Date: Thu, 24 Nov 2005 14:46:19 +0100
>Dear Gromacs users,
>When I tried to run my simulation (that consists of a box with 55969 mol of
>solvent,  one protein and  1860  water molecules to be treated as ice so I
>applied the frozen group option to keep it´s  original coordenations)  with
>just 26 of my "ice molecules"  everything went ok, but when I tried to run
>with all of them I got fatal errors related to table extension, so it
>crashed always on step 2.

You can't freeze all the water and use pressure coupling.
All the waters are fixed in space, while the box size is scaled,
this causes the problems.

A solution would be to also scale the frozen coordinates,
but this has not (yet) been implemented in Gromacs.


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