[CP2K:2908] mode selective MS_RESTART patch

Buddhadev Maiti bmait... at gmail.com
Mon Nov 8 04:12:20 CET 2010


Dear Toon,
Nice to get your reply. I am tried to simulation using rigid water using
amber force field and PDB file. In input file, what kind of keyword will be
suitable in the place of MOLNAME. I am tried different ways, but every time
I am getting error. Could you reply me suitable keywords, it will be great
help for me.
Have a nice day,
Thanks,
Maiti




On Fri, Nov 5, 2010 at 5:07 AM, Toon Verstraelen
<Toon.Ver... at ugent.be>wrote:

> Hi,
>
> Would someone care to take a look at (and possibly commit) the attached
> patch?
>
> I always have troubles with the mode selective regression tests when coding
> in Fist. The output seems to be very sensitive to numerical changes.
>
> I tried to understand a bit how the mode selective tests work, and noticed
> that the MS_RESTART file is always written by these tests. It is used by
> some of the other tests. The file name does not include a project name or
> anything. Just to reduce confusion, the attached patch adds a
> PRINT%MS_RESTART section to control this output and introduces a proper file
> name. The related tests are also updated in the patch.
>
> cheers,
>
> Toon
>
> --
> Dr. ir. Toon Verstraelen
> Center for Molecular Modeling
> Ghent University
> Technologiepark 903,
> B9052 Zwijnaarde
> Belgium
> Tel: +32 9 264 65 56
> E-mail: Toon.Ver... at UGent.be
> http://molmod.UGent.be/
> http://molmod.UGent.be/code/
>
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