[CP2K:1012] input coordinates & charges

[Teodoro Laino]

Dear Csilla,
you got exactly the point.
In CP2K we take the CHARMM convention where a type has associated a  
charge.
This is different from AMBER where the same type can have different  
charges.

So the best thing to do is to redefine your types according the  
convention that a type
has a well defined charge (this most of the times is terribly easy..  
just append a letter or a number to
the existing type).

Cheers
Teo

p.s.: even with PDB this won't necessarily work. I'm not TOTALLY sure  
but  in case you define two different
charges for the same type, only the first one may be assigned to that  
type. The result is that the
charges of your system will be wrong. I will add a warning for  
handling this exception, though reading
the charges from the beta column of the PDB is not something really  
standard.

On 7 May 2008, at 17:55, Csilla Varnai wrote:

> in case of peptides. Hence, I need to read in the charges. I have
> found only 1 way to do it so far, namely reading it from a PDB file.
> My problem is that in this case I loose the accuracy of the
> coordinates, since this format is fairly restricted and I cannot read
> the coordinates only at a +/-0.001 level.
> Could anyone please help me, if there is a better way I've missed to
> get both the charges and the coordinates at a given accuracy?

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