[CPMD-list] PP

[Axel Kohlmeyer]

On Mon, 24 Jul 2006, Sylvie Aubry wrote:

dear sylvie,

SA> Dear all,
SA> I am looking for a little program which converts my CP2K input file
SA> to CPMD format. Does anybody has one?

can you please explain what kind of calculations 
you want to move from CP2k to CPMD. both packages
have some common and many very different features
and a very different layout for several parameters.
so whatever kind of automated mechanism you have,
you'd need to change a lot of details manually
anyways. my suggestion would be to write a small
converter for the coordinate section (which can
be done in a few lines awk script or perl or...)
and then combine it with a template file for the
rest. that is, provided you want to convert a
large number of inputs. if it is only a few,
i'd recommend, you just build everything manually
from scratch, so that you know what you are doing.

best regards,
    axel.

SA> Thanks,
SA> Sylvie.
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SA> CPMD-list at cpmd.org
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SA> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.