The CP2K project : input section MOVE_MM_CHARGE

Section MOVE_MM_CHARGE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%QMMM%LINK%MOVE_MM_CHARGE.

Specify information to move a classical charge before the QM/MM energies and forces evaluation. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

ATOM_INDEX_1
ATOM_INDEX_1 integer
Specifies the index of the MM atom involved in the QM/MM link to be moved
This optional keyword expects an integer
variants: MM1
ATOM_INDEX_2
ATOM_INDEX_2 integer
Specifies the index of the second atom defining the direction along which the atom will be moved
This optional keyword expects an integer
variants: MM2
ALPHA
ALPHA real
Specifies the scaling factor that defines the movement along the defined direction
This optional keyword expects a real
RADIUS
RADIUS real
Specifies the radius used for the QM/MM electrostatic coupling after movement
This optional keyword expects a real. Default unit: [angstrom], default value: 0.0000000000000000E+00 angstrom
CORR_RADIUS
RADIUS real
Specifies the correction radius used for the QM/MM electrostatic coupling after movement
This optional keyword expects a real. Default unit: [angstrom], default value: 0.0000000000000000E+00 angstrom


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