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

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

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]