[CP2K:614] Re: How do I generate PSF ?

Teodoro Laino teodor... at gmail.com
Mon Jan 21 07:58:46 UTC 2008

On 21 Jan 2008, at 04:35, Jack Shultz wrote:

> So I did not displace the water molecules appropriately?
what do you mean with appropriately? If that is the geometry that you  
want to get as your final state.. that's fine.. but don't expect
the topology generator to work properly with it..

> I only tried to seperate them by 2 angstroms along the x- 
> axis...maybe I should move them 1 angstrom along the y-axis as well?
a typical hydrogen bond (O1-O2) for bulk water is ~ 2.8 angstrom..   
(as you said yours is 2.0 Angstgrom)..

> Should that help?
Sorry.. I don't understand why/where you are expecting an help  
changing the geometry of the final state of the NEB.
Perhaps, I was not clear in my last message:

You've setup a bond-breaking reaction with a classical FF:
1) You didn't provide any parameter file for the classical FF (!)  
(and this causes the abnormal termination of cp2k)
2) You cannot do BB* with CP2K, using a classical Hamiltonian.



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