LINK
Section can be repeated.
Specify information on the QM/MM link treatment [Edit on GitHub]
Subsections
Keywords
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 methodGHO
Use Generalized Hybrid Orbital methodPSEUDO
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]