[gmx-users] [Fwd: Segmentation Error]
spoel at xray.bmc.uu.se
Tue Mar 16 20:29:00 CET 2004
>From: Farshid Mostowfi <farshid at ualberta.ca>
>To: David van der Spoel <spoel at xray.bmc.uu.se>
>Subject: Segmentation Error
>Date: Tue, 16 Mar 2004 11:43:21 -0700
>I have a problem with Gromacs. I sent my question to the gromacs user mail
>list twice but nobody answered. I was wondering whether you could help me out.
>I'm simulating a small box of water with a few NA+ and CL- ions in it. For
>long range correction everything worked perfectly with PME, but when I used
>Ewald, I got "Segmentation Error" from mdrun (while energy minimizing and
>simulating). Could you please help me out.
Don't know, might be a bug.
>I also have another question, in the next step I want to cancel periodic
>boundary condition from two of the parallel walls. Actualy I want to make a
>hard wall. Is it possible to do that? If yes could you please let me know how?
It's not implemented, but quite easy to do. Either you can have a set of fixed particles
or hardcode it in the update routines.
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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