ERROR in topology_generate_molecule

Nikita vakul... at
Fri Aug 5 09:45:35 UTC 2011

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,

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