assignment of covalent radii for MM atoms

Marius Retegan marius.s... at gmail.com
Tue Jun 9 16:46:41 CEST 2009


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
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