Section BAND

• The section that controls a BAND run

• Section path: CP2K_INPUT / MOTION / BAND

• This section cannot be repeated.

• This section cites the following references: [ELBER1987] [Henkelman2000] [Henkelman2000b] [JONSSON1998] [Trygubenko2004]

• Subsections

  • BANNER
  • CI_NEB
  • CONVERGENCE_CONTROL
  • CONVERGENCE_INFO
  • ENERGY
  • OPTIMIZE_BAND
  • PROGRAM_RUN_INFO
  • REPLICA
  • REPLICA_INFO
  • STRING_METHOD

• Keywords

  • ALIGN_FRAMES
  • BAND_TYPE
  • K_SPRING
  • NPROC_REP
  • NUMBER_OF_REPLICA
  • POT_TYPE
  • PROC_DIST_TYPE
  • ROTATE_FRAMES
  • USE_COLVARS

• Keyword descriptions

  ALIGN_FRAMES
  	ALIGN_FRAMES {Logical}
  	Enables the alignment of the frames at the beginning of a BAND calculation. This keyword does not affect the rotation of the replicas during a BAND calculation.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  BAND_TYPE
  	BAND_TYPE {Keyword}
  	Specifies the type of BAND calculation
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: IT-NEB
  	List of valid keywords: B-NEB Bisection NEB CI-NEB Climbing Image NEB D-NEB Doubly NEB EB Elastic Band (Hamiltonian formulation) IT-NEB Improved tangent NEB SM String Method

  K_SPRING
  	K_SPRING {Real}
  	Specify the value of the spring constant
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-02
  	Alias names for this keyword: K

  NPROC_REP
  	NPROC_REP {Integer}
  	Specify the number of processors to be used per replica environment (for parallel runs)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  NUMBER_OF_REPLICA
  	NUMBER_OF_REPLICA {Integer}
  	Specify the number of Replica to use in the BAND
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  POT_TYPE
  	POT_TYPE {Keyword}
  	Specifies the type of potential used in the BAND calculation
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FULL
  	List of valid keywords: FE Free energy (requires a projections in a subspace of colvars) FULL Full potential (no projections in a subspace of colvars) ME Minimum energy (requires a projections in a subspace of colvars)

  PROC_DIST_TYPE
  	PROC_DIST_TYPE {Keyword}
  	Specify the topology of the mapping of processors into replicas.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BLOCKED
  	List of valid keywords: BLOCKED Blocked distribution INTERLEAVED Interleaved distribution

  ROTATE_FRAMES
  	ROTATE_FRAMES {Logical}
  	Compute at each BAND step the RMSD and rotate the frames in order to minimize it.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  USE_COLVARS
  	USE_COLVARS {Logical}
  	Uses a version of the band scheme projected in a subspace of colvars.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.