[CP2K:287] Re: MM_KIND/QM_KIND atom type

[Teodoro Laino]

Yes.. it's the 6th column of PSF.. the 5th is the atom_name..

On 21 Sep 2007, at 17:20, Luca wrote:

>
> 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
>
this is ok.. because you're referring to the KIND read from the  
connectivity file..

>   For MM water I should write:
>   MM_KIND OW
>     RADIUS.....
>   END
>   MM_KIND HW

For QM_KIND you can use whatever LABEL you like.. the important thing  
is that this one has to match the one
of the KIND section of the SUBSYS section.. as all QS input files..
>    .....
>   END
>   QM_KIND OS
>       MM_INDEX 1
>   END
>

Teo
> 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
>
>
> >