[CP2K:609] Re: How do I generate PSF ?

[Jack Shultz]

Thanks Shawn,

Before I go off and download that. I notice that CP2K CONNECTIVITY has a
default *GENERATE*
GENERATE: Use a simple distance criteria. (Look at keyword BONDPARM)
I may be runing while should be walking...trying to create an CI_NEB for 2
H2O2-->2H2O+O2
I tried GENERATE like so

&TOPOLOGY

CHARGE_BETA

COORD_FILE_NAME 2H2O.pdb

COORDINATE PDB

CONNECTIVITY GENERATE

&END TOPOLOGY
This gets a little bit hung on Generate

 GENERATE|  Number of Torsions
generated:                                      2
 GENERATE|  Number of Impropers
generated:                                     0
 GENERATE|  Number of 1-4 interactions
generated:                              2

Would you recomend generating with the plugin then or should I be able to do
it with CP2K

On Jan 20, 2008 5:18 PM, Shawn T. Brown <shawn... at gmail.com> wrote:

> The programs VMD and  NAMD has a program called psfgen.  Check out the
> website http://www.ks.uiuc.edu/Research/vmd/plugins/psfgen/ for info.
>
> Cheers,
> Shawn
>
>
> On Jan 20, 2008 5:11 PM, Jack Shultz <jackyg... at gmail.com> wrote:
>
> > Is there any GPL software for generating PSF ?
> >
> >
> >
>
> >
>
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