CP2K

Getting Started

  • Spack

Methods

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

References

  • Input Reference
    • ATOM
    • DEBUG
    • EXT_RESTART
    • FARMING
    • FORCE_EVAL
      • BSSE
      • DFT
      • EIP
      • EMBED
      • EXTERNAL_POTENTIAL
      • MIXED
      • MM
      • NNP
      • PRINT
      • PROPERTIES
      • PW_DFT
      • QMMM
      • RESCALE_FORCES
      • SUBSYS
        • CELL
        • COLVAR
        • COORD
        • CORE_COORD
        • CORE_VELOCITY
        • KIND
        • MULTIPOLES
        • PRINT
        • RNG_INIT
        • SHELL_COORD
        • SHELL_VELOCITY
        • TOPOLOGY
        • VELOCITY
    • GLOBAL
    • MOTION
    • MULTIPLE_FORCE_EVALS
    • NEGF
    • OPTIMIZE_BASIS
    • OPTIMIZE_INPUT
    • SWARM
    • TEST
    • VIBRATIONAL_ANALYSIS
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
  • All versions
CP2K
  • Input Reference
  • FORCE_EVAL
  • SUBSYS
  • COLVAR
  • DISTANCE_FROM_PATH
  • COLVAR
  • Edit on GitHub

COLVAR

Section can be repeated.

This section specifies the nature of the collective variables. [Edit on GitHub]

Subsections

  • ACID_HYDRONIUM_DISTANCE
  • ACID_HYDRONIUM_SHELL
  • ANGLE
  • ANGLE_PLANE_PLANE
  • BOND_ROTATION
  • COLVAR_FUNC_INFO
  • CONDITIONED_DISTANCE
  • COORDINATION
  • DISTANCE
  • DISTANCE_FUNCTION
  • DISTANCE_POINT_PLANE
  • GYRATION_RADIUS
  • HBP
  • HYDRONIUM_DISTANCE
  • HYDRONIUM_SHELL
  • POPULATION
  • PRINT
  • QPARM
  • RING_PUCKERING
  • RMSD
  • TORSION
  • U
  • WC
  • XYZ_DIAG
  • XYZ_OUTERDIAG
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