LINK
Section can be repeated.
Specify information on the QM/MM link treatment [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
ALPHA_IMOMM
Type: real
Default: 1.38000000E+000
Aliases: ALPHA
Usage: ALPHA_IMOMM real
Description: 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
Type: real
Default: [angstrom]
Usage: CORR_RADIUS real
Description: 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
Type: real
Default: 1.00000000E+000
Aliases: FIST_CHARGE_SCALE, FIST_CHARGE_FACTOR, FIST_SCALE_CHARGE
Usage: FIST_SCALE_FACTOR real
Description: 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
Type: enum
Default: IMOMM
Aliases: LINK, TYPE, LTYPE
Usage: LINK_TYPE char
Description: Specifies the method to use to treat the defined QM/MM link [Edit on GitHub]
Valid values:
IMOMMUse Integrated Molecular Orbital Molecular Mechanics methodGHOUse Generalized Hybrid Orbital methodPSEUDOUse a monovalent pseudo-potential
MM_INDEX
Type: integer
Aliases: MM
Usage: MM_INDEX integer
Description: Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen. [Edit on GitHub]
QMMM_SCALE_FACTOR
Type: real
Default: 1.00000000E+000
Aliases: QMMM_CHARGE_SCALE, QMMM_CHARGE_FACTOR, QMMM_SCALE_CHARGE
Usage: QMMM_SCALE_FACTOR real
Description: 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
Type: integer
Aliases: QM
Usage: QM_INDEX integer
Description: Specifies the index of the QM atom involved in the QM/MM link [Edit on GitHub]
QM_KIND
Type: string
Default: H
Usage: QM_KIND char
Description: Specifies the element of the QM capping atom involved in the QM/MM link [Edit on GitHub]
RADIUS
Type: real
Default: [angstrom]
Usage: RADIUS real
Description: 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]