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Methods

  • Density Functional Theory
  • Post Hartree-Fock
  • Semi-Empiricals
  • Machine Learning
  • Embedding
  • QM/MM
  • Sampling
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  • Spectroscopy
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References

  • Input Reference
    • ATOM
    • DEBUG
    • EXT_RESTART
    • FARMING
    • FORCE_EVAL
      • BSSE
      • DFT
      • EIP
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      • EXTERNAL_POTENTIAL
      • MIXED
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      • NNP
      • PRINT
      • PROPERTIES
      • PW_DFT
      • QMMM
        • CELL
        • FORCEFIELD
        • FORCE_MIXING
        • IMAGE_CHARGE
        • INTERPOLATOR
        • LINK
        • MM_KIND
        • PERIODIC
        • PRINT
        • QM_KIND
        • WALLS
      • RESCALE_FORCES
      • SUBSYS
    • GLOBAL
    • MOTION
    • MULTIPLE_FORCE_EVALS
    • NEGF
    • OPTIMIZE_BASIS
    • OPTIMIZE_INPUT
    • SWARM
    • TEST
    • VIBRATIONAL_ANALYSIS
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
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CP2K
  • Input Reference
  • FORCE_EVAL
  • QMMM
  • LINK
  • Edit on GitHub

LINK

Section can be repeated.

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

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: 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]

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