Section LINK

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

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / LINK

• This section can be repeated.

• Subsections

  • ADD_MM_CHARGE
  • MOVE_MM_CHARGE

• Keywords

  • ALPHA_IMOMM
  • CORR_RADIUS
  • FIST_SCALE_FACTOR
  • LINK_TYPE
  • MM_INDEX
  • QMMM_SCALE_FACTOR
  • QM_INDEX
  • QM_KIND
  • RADIUS

• Keyword descriptions

  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).  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.38000000E+000
  	Alias names for this keyword: ALPHA

  CORR_RADIUS
  	CORR_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]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  FIST_SCALE_FACTOR
  	FIST_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]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	Alias names for this keyword: FIST_CHARGE_SCALE, FIST_CHARGE_FACTOR, FIST_SCALE_CHARGE

  LINK_TYPE
  	LINK_TYPE {Keyword}
  	Specifies the method to use to treat the defined QM/MM link  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: IMOMM
  	List of valid keywords: GHO Use Integrated Molecular Orbital Molecular Mechanics method IMOMM Use Generalized Hybrid Orbital method PSEUDO Use a monovalent pseudo-potential
  	Alias names for this keyword: LINK, TYPE, LTYPE

  MM_INDEX
  	MM_INDEX {Integer}
  	Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one integer.
  	Alias names for this keyword: MM

  QMMM_SCALE_FACTOR
  	QMMM_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]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	Alias names for this keyword: QMMM_CHARGE_SCALE, QMMM_CHARGE_FACTOR, QMMM_SCALE_CHARGE

  QM_INDEX
  	QM_INDEX {Integer}
  	Specifies the index of the QM atom involved in the QM/MM link  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one integer.
  	Alias names for this keyword: QM

  QM_KIND
  	QM_KIND {Word}
  	Specifies the element of the QM capping atom involved in the QM/MM link  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: H

  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.  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]