[gmx-users] missing Ryckaert-Bell in 3.3.2 is now considered asERROR?
Berk Hess
gmx3 at hotmail.com
Wed Oct 24 09:25:43 CEST 2007
>From: Martin Höfling <martin.hoefling at gmx.de>
>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] missing Ryckaert-Bell in 3.3.2 is now considered
>asERROR?
>Date: Wed, 24 Oct 2007 00:14:55 +0200
>
>Hi all,
>
>has the default behaviour of 3.3.1 -> 3.3.2 changed from Warning to Errors
>concerning this?:
>
>AFAIR in 3.3.1
>WARNING ...
> No default Ryckaert-Bell. types, using zeroes
>
>to:
>
>ERROR 1 [file "topol.top", line 159]:
> No default Ryckaert-Bell. types
>
>in 3.3.2
Yes.
We should have done this years ago, but I wasn't really aware of this issue,
since I always make proper topologies :)
The new -zero option of grompp changes the behavior back to the old one.
Berk.
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