[CP2K:290] Re: MM_KIND/QM_KIND atom type

[Fawzi Mohamed]

The grids have to be commensurate for QMMM (keword COMMENSURATE).
by the way you know that a cutoff of 140 Ry is waaay to small for  
GPW, and you might want to write
MM_INDEX 6 7 8, I am not sure that repeating the keyword does what  
you want.

Fawzi
On Sep 21, 2007, at 6:00 PM, Luca wrote:

>
> E
> A this point I have :
> QS ok it work
> Fist OK it Work
> QMMM do NOT Work
>
>
> Problem is:
>  ERROR in pw_spline_utils:add_coarse2fine processor
> Thanks in advance for any help.
>
> My INPUT:
>
> &FORCE_EVAL
>  METHOD QMMM
>  &DFT
>     BASIS_SET_FILE_NAME ./GTH_BASIS_SETS
>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>     &MGRID
>       CUTOFF 140
>     &END MGRID
>     &SCF
>       SCF_GUESS ATOMIC
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL BLYP
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>
>   &MM
>     &FORCEFIELD
>        PARM_FILE_NAME  par-amber.imp
>        PARMTYPE CHM
>     &END FORCEFIELD
>     &POISSON
>       &EWALD
>         EWALD_TYPE SPME
>         ALPHA .44
>         GMAX 32
>         O_SPLINE 6
>       &END EWALD
>     &END POISSON
>   &END MM
>
>  &QMMM
>     MM_POTENTIAL_FILE_NAME MM_POTENTIAL
>     &CELL
>      UNITS ANGSTROM
>      ABC 6.0 6.0 6.0
>     &END CELL
>     ECOUPL GAUSS
>     NOCENTER
>     USE_GEEP_LIB 8
>
>     &MM_KIND HW
>       RADIUS 0.44
>     &END MM_KIND
>
>     &MM_KIND OW
>       RADIUS 0.780
>     &END MM_KIND
>
>     &QM_KIND C
>         MM_INDEX 5
>     &END QM_KIND
>
>     &QM_KIND C
>         MM_INDEX 4
>     &END QM_KIND
>
>     &QM_KIND C
>         MM_INDEX 3
>     &END QM_KIND
>
>     &QM_KIND H
>         MM_INDEX 6
>         MM_INDEX 7
>         MM_INDEX 8
>     &END QM_KIND
>
>     &QM_KIND O
>         MM_INDEX 1
>     &END QM_KIND
>
>     &QM_KIND N
>         MM_INDEX 2
>     &END QM_KIND
>
>   &END
>
>   &SUBSYS
>     &CELL
>       ABC 13.0 13.0 13.0
>       UNIT ANGSTROM
>     &END CELL
>
>     &TOPOLOGY
>       COORD_FILE_NAME isox_pos_a.pdb
>       COORDINATE PDB
>       CONN_FILE_NAME isox_pos_a.psf
>       CONNECTIVITY PSF
>     &END TOPOLOGY
>
>     &KIND H
>       BASIS_SET    DZVP-GTH
>       POTENTIAL    GTH-BLYP-q1
>     &END KIND
>
>     &KIND O
>       BASIS_SET    DZVP-GTH
>       POTENTIAL    GTH-BLYP-q6
>     &END KIND
>
>     &KIND C
>       BASIS_SET    DZVP-GTH
>       POTENTIAL    GTH-BLYP-q4
>     &END KIND
>
>     &KIND N
>       BASIS_SET    DZVP-GTH
>       POTENTIAL    GTH-BLYP-q5
>     &END KIND
>
>   &END SUBSYS
> &END FORCE_EVAL
>
> &GLOBAL
>   FFTLIB FFTSG
>   PROJECT ISOXA2
>   RUN_TYPE MD
>   PRINT_LEVEL LOW
> &END GLOBAL
>
> &MOTION
>   &MD
>     ENSEMBLE NVE
>     STEPS 100
>     TIMESTEP 0.5
>     TEMPERATURE 300.0
>   &END MD
> &END MOTION
>
>
>
>
>
>
>
> On 21 Set, 17:40, Luca <bellu... at unisi.it> wrote:
>> OK.
>> Thank you
>> Luca
>>
>> On 21 Set, 17:26, Teodoro Laino <teodor... at gmail.com> wrote:
>>
>>> 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
>
>
>