MM_KIND/QM_KIND atom type

Luca bellu... at unisi.it
Fri Sep 21 17:20:32 CEST 2007


I don't understand...for atom_type I mean AMBER(FF)_atom_type
For example. My PSF file:
       1 O1   1    IXA  O    OS    -0.121300       16.0000           0
       2 O1   1    IXA  N    NB    -0.400600       14.0100           0
    ..............
       9 W1   2  TIP3 OH2  OW    -0.834000       16.0000           0
      10 W1  2  TIP3 H1   HW     0.417000        1.0080           0
      11 W1  2  TIP3 H2   HW     0.417000        1.0080           0

  For MM water I should write:
  MM_KIND OW
    RADIUS.....
  END
  MM_KIND HW
   .....
  END
  QM_KIND OS
      MM_INDEX 1
  END

etc.....


On 21 Set, 16:57, Teodoro Laino <teodor... at gmail.com> wrote:
> The rule is that in cp2k we loose any information about atom_name..
> we only work with the atom_type.
> This is valid then for MM_KIND, QM_KIND and KIND in subsys.
>
> Teo
>
> On 21 Sep 2007, at 16:30, Luca Bellucci wrote:
>
>
>
> > Hi all,
> > when I use PSF and PDB file for connectivity and coordinates I can
> > use atom_type or atom_name  for define MM_KIND and QM_KIND.
> > The same thing happens in section SUBSYS with KIND key.
> > Is there a rule?
> > Thanks




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