Hi Berk, <br>
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
wasnīt very significant??? So maybe if I just increase my box size it
perhaps works... Whatīs your opinion about?<br>
Anyway, if it didnīt work, then I must not use pressure
coupling, and for this reason I will have no control about the
pressure, is it right?<br>
<br>
Thanks again<br>
Fernando Mattio <br><br><div><span class="gmail_quote">2005/11/24, Berk Hess <<a href="mailto:gmx3@hotmail.com">gmx3@hotmail.com</a>>:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br><br><br>>From: Fernando Mattio <<a href="mailto:mattiofer@gmail.com">mattiofer@gmail.com</a>><br>>Reply-To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org
</a>><br>>To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>>Subject: [gmx-users] table extension problem<br>>Date: Thu, 24 Nov 2005 14:46:19 +0100
<br>><br>>Dear Gromacs users,<br>><br>>When I tried to run my simulation (that consists of a box with 55969 mol of<br>>solvent, one protein and 1860 water molecules to be treated as ice so I<br>>applied the frozen group option to keep itīs original coordenations) with
<br>>just 26 of my "ice molecules" everything went ok, but when I tried to run<br>>with all of them I got fatal errors related to table extension, so it<br>>crashed always on step 2.<br><br>You can't freeze all the water and use pressure coupling.
<br>All the waters are fixed in space, while the box size is scaled,<br>this causes the problems.<br><br>A solution would be to also scale the frozen coordinates,<br>but this has not (yet) been implemented in Gromacs.<br>
<br>Berk.<br><br><br>_______________________________________________<br>gmx-users mailing list<br><a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
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</a>.<br></blockquote></div><br>