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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20090609/9e1f442b/attachment.htm>