Dear Berk,
Yes, I use the walls only to allow efficient neighboursearch and to be
able to utilize PME.
You state that I pressure-couple in z, although I have put pcoupl=no
and commented out the rest of the p-coupling parameters by initial
semicolons in these lines.
Have you changed the commenting style of the mdp-files recently? Or
did you just miss this detail in my mdp-file? (You are correct that I
have not put the compressibilities to 0, but I have commented out the
line! Haven't I?)
Do you need additional files to diagnose the problem?
Regards
Bjørn
Quoting Berk Hess <[EMAIL PROTECTED]>:
Hi,
Larger time step or higher constraint will not help.
I assume you do not need the walls for interactions,
you only use them for efficient neighbor search, right?
The distance should not fluctuate at all, so there is something very wrong.
One problem is that you pressure couple in z.
This might be the cause of all your problems.
Try setting the compressibility in z to zero.
Berk.
Date: Thu, 5 Jun 2008 13:42:39 +0200
From: [EMAIL PROTECTED]
To: [email protected]
Subject: [gmx-users] Possible issues with CVS pull code 200800508
--
Bjørn Steen Sæthre
PhD-student
Insitute of Physics & Tech.- University of Bergen
Allegt. 55,
5007 Bergen
Norway
Tel(office): +47 55582869
Cell: +47 99253386
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