LINK

Section can be repeated.

Specify information on the QM/MM link treatment [Edit on GitHub]

Subsections

Keywords

ALPHA_IMOMM
CORR_RADIUS
FIST_SCALE_FACTOR
LINK_TYPE
MM_INDEX
QMMM_SCALE_FACTOR
QM_INDEX
QM_KIND
RADIUS

Keyword descriptions

ALPHA_IMOMM: real = 1.38000000E+000 

Aliases: ALPHA

Usage: 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). [Edit on GitHub]

CORR_RADIUS: real = [angstrom]

Usage: 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. [Edit on GitHub]

FIST_SCALE_FACTOR: real = 1.00000000E+000 

Aliases: FIST_CHARGE_SCALE ,FIST_CHARGE_FACTOR ,FIST_SCALE_CHARGE

Usage: 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. [Edit on GitHub]

LINK_TYPE: enum = IMOMM 

Aliases: LINK ,TYPE ,LTYPE

Usage: LINK_TYPE char

Valid values:

IMOMM Use Integrated Molecular Orbital Molecular Mechanics method
GHO Use Generalized Hybrid Orbital method
PSEUDO Use a monovalent pseudo-potential

Specifies the method to use to treat the defined QM/MM link [Edit on GitHub]

MM_INDEX: integer

Aliases: MM

Usage: MM_INDEX integer

Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen. [Edit on GitHub]

QMMM_SCALE_FACTOR: real = 1.00000000E+000 

Aliases: QMMM_CHARGE_SCALE ,QMMM_CHARGE_FACTOR ,QMMM_SCALE_CHARGE

Usage: 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. [Edit on GitHub]

QM_INDEX: integer

Aliases: QM

Usage: QM_INDEX integer

Specifies the index of the QM atom involved in the QM/MM link [Edit on GitHub]

QM_KIND: string = H 

Usage: QM_KIND char

Specifies the element of the QM capping atom involved in the QM/MM link [Edit on GitHub]

RADIUS: real = [angstrom]

Usage: 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. [Edit on GitHub]