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Section LINK

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

Specify information on the QM/MM link treatment. This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

QM_INDEX
QM_INDEX integer
Specifies the index of the QM atom involved in the QM/MM link
This optional keyword expects an integer
variants: QM
QM_KIND
QM_KIND char
Specifies the element of the QM capping atom involved in the QM/MM link
This optional keyword expects a word. Default value: H
MM_INDEX
MM_INDEX integer
Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.
This optional keyword expects an integer
variants: MM
RADIUS
RADIUS real
Overwrite the specification of the radius only for the MM atom involved in the link.Default is to use the same radius as for the specified type.
This optional keyword expects a real. Default unit: [angstrom].
CORR_RADIUS
RADIUS real
Overwrite the specification of the correction radius only for the MM atom involved in the link.Default is to use the same correction radius as for the specified type.
This optional keyword expects a real. Default unit: [angstrom].
LINK_TYPE
LINK_TYPE char
Specifies the method to use to treat the defined QM/MM link
This optional keyword expects a keyword. Default value: IMOMM
valid keywords: IMOMM, GHO, PSEUDO
variants: LINK, TYPE, LTYPE
ALPHA_IMOMM
ALPHA_IMOMM real
Specifies the scaling factor to be used for projecting the forces on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess can be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) / r_eq(QM-H).
This optional keyword expects a real. Default value: 1.3799999999999999E+00
variants: ALPHA
QMMM_SCALE_FACTOR
SCALE_FACTOR real
Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in the classical part of the code. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.
This optional keyword expects a real. Default value: 1.0000000000000000E+00
variants: QMMM_CHARGE_SCALE, QMMM_CHARGE_FACTOR, QMMM_SCALE_CHARGE
FIST_SCALE_FACTOR
SCALE_FACTOR real
Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword modifies the MM charge in FIST. The modified charge will be used then also for the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.
This optional keyword expects a real. Default value: 1.0000000000000000E+00
variants: FIST_CHARGE_SCALE, FIST_CHARGE_FACTOR, FIST_SCALE_CHARGE


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