[CP2K:615] Re: How do I generate PSF ?

[Jack Shultz]

My goal is to learn how to design a covalent bond-breaking reaction model.
So I do what usually works for me with most applications, take an example I
know works 2gly_CI-NEB.inp but I try to build the inital and final images
using H2O2, H2O & O2 molecular files. I modified these files.

I only want the final geometry to represent two water molecules and one
diatomic oxygen with sufficient distance to make any weak interactions such
as hydrogen bonds non-existent So I've displaced them 2 angstroms along x
and now I tried 1 angstrom along y.
So I guess I can use that triangle formula since it is only two axis. 2sqr +
1sqr = csqr = 5 so c = sqrt 5 < 2.8 ... maybe not enough distance.
As far as the FF goes, can you point me to an example that has FF configured
correctly for a bond-breaking reaction? Moreover, are there any
bond-breaking examples I can look at?

Jack

On Jan 21, 2008 2:58 AM, Teodoro Laino <teodor... at gmail.com> wrote:

>
>  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.
>
> *(Bond-Breaking)
>
> cheers,
> Teo
>
>
> >
>
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