[CP2K:2712] Re: single point problem

Laino Teodoro teodor... at gmail.com
Thu May 13 01:40:02 CEST 2010


There is a first problem that you have to fix:

-) the pdb does not contain element name in column 72. Knowing the  
element is mandatory for SE/DFT calculations. CP2K tries to guess but  
I would try to avoid that (the format for the last two atoms is also  
wrong..). Please add the element and re-upload the file.
Who generated this pdb?

Thanks,
Teo

On 13 May 2010, at 00:33, alican wrote:

> I could not be able to work the job, even after getting the charge
> parameters.
>
> So I uploaded the pdb file, pdbAll.pdb to the files. I was trying to
> do a PM6 single point energy calculation, charge of the system is
> -20.
>
> I hope you would help
>
> Thank you..
>
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