[gmx-users] [Fwd: Segmentation Error]

[David]

-----Forwarded Message-----
>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
>
>Dear David;
>
>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.
________________________________________________________________________
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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