[CP2K:2118] assignment of covalent radii for MM atoms

[Teodoro Laino]

By default all atoms have the same covalent radius.
Please use the tools provided by Axel and the CMM folks 
(covalent_radii.pl, you can get here in this group under Files) if you
want realistic values.
Regards
Teo

Marius Retegan wrote:
> Apparently cp2k assigns the same covalent radius for the MM atoms.
> I took the input file from tests/QMMM/QS/regtest-4/wat_nacl.inp and 
> changed the print level to medium.
> This is what I get:
>
>      MM    POINT CHARGES GENERATING THE QM/MM ELECTROSTATIC POTENTIAL
>
>  -------------------------------------------------------------------------
>         MM ATOM:    3 RADIUS:    1.511781 CHARGE:    0.417000CORR. 
> RADIUS    1.511781
>         MM ATOM:    4 RADIUS:    1.511781 CHARGE:   -0.834000CORR. 
> RADIUS    1.511781
>         MM ATOM:    5 RADIUS:    1.511781 CHARGE:    0.417000CORR. 
> RADIUS    1.511781
>         MM ATOM:    6 RADIUS:    1.511781 CHARGE:    0.417000CORR. 
> RADIUS    1.511781
>         MM ATOM:    7 RADIUS:    1.511781 CHARGE:   -0.834000CORR. 
> RADIUS    1.511781
>         MM ATOM:    8 RADIUS:    1.511781 CHARGE:    0.417000CORR. 
> RADIUS    1.511781
>         MM ATOM:    9 RADIUS:    1.511781 CHARGE:    0.417000CORR. 
> RADIUS    1.511781
>         MM ATOM:   10 RADIUS:    1.511781 CHARGE:    1.000000CORR. 
> RADIUS    1.511781
>         MM ATOM:   11 RADIUS:    1.511781 CHARGE:   -1.000000CORR. 
> RADIUS    1.511781
>
> Atom 3 is an oxygen, while 4 if a hydrogen. Is this related to 
> periodic QM/MM?
> Thanks
> Marius
>
> >