ERROR in topology_generate_molecule

[Nikita]

Thank you for your reply!
But the thing is it works ok in namd.
Thnak you in advance,
Nikita

On 5 авг, 13:53, Teodoro Laino <teodor... at gmail.com> wrote:
> Very probably your PSF is fault.
>
> You have two options (actually only 1 if you need a topology):
>
> 1) fix your psf (keeping in mind that cp2k requires atoms in the same molecule to be contiguous)
>
> OR
>
> 2) if you do NOT need a topology just read the pdb and connectivity OFF.
>
> Teo
>
> On Aug 5, 2011, at 11:45 AM, Nikita wrote:
>
>
>
>
>
>
>
> > Dear CP2K users and developers,
> > I'm trying to run a MM simulation on a quartz surface. I've checked
> > carefully my input file, but I can't find the solution to this error:
>
> > *** Detected a non contiguous molecule!! Too late at this stage  ***
> > *** everything should be already ordered! Try with the keyword   ***
> > *** reordering.. It may help!                                    ***
>
> > I'm using x-plor psf and a pdb file.
> > I've also tried to use the REORDER keyword but it does not work.
>
> > Could you please suggest me how to overcome this problem.
>
> > Thank you very much in advance,
> > Nikita
>
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