BAND

References: Elber1987, Jonsson1998, Henkelman2000b, Henkelman2000, Trygubenko2004

The section that controls a BAND run [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

ALIGN_FRAMES

Type: logical
Default: T
Lone keyword: T

Description: 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.

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BAND_TYPE

Type: enum
Default: IT-NEB
Usage: BAND_TYPE (B-NEB|IT-NEB|CI-NEB|D-NEB|SM|EB)

Description: Specifies the type of BAND calculation

Valid values:

  • B-NEB Bisection nudged elastic band

  • IT-NEB Improved tangent nudged elastic band

  • CI-NEB Climbing image nudged elastic band

  • D-NEB Doubly nudged elastic band

  • SM String Method

  • EB Elastic band (Hamiltonian formulation)

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K_SPRING

Type: real
Default: 2.00000000E-002
Aliases: K

Description: Specify the value of the spring constant

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NPROC_REP

Type: integer
Default: 1

Description: Specify the number of processors to be used per replica environment (for parallel runs)

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NUMBER_OF_REPLICA

Type: integer
Default: 10

Description: Specify the number of Replica to use in the BAND. This may be equal to or larger than the number of defined &REPLICA sections. If larger, the rest of missing replica will automatically be interpolated in an iterative bisection procedure: on each step, the largest distance between adjacent replica is found and a new replica is inserted there by taking the average of adjacent replica; this is repeated until getting requested number of replica. Please note that the number of replica is always including both end points regardless of the setting of keyword OPTIMIZE_END_POINTS, which should be taken into account when adjusting the NPROC_REP value based on processors available on the machine.

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POT_TYPE

Type: enum
Default: FULL
Usage: POT_TYPE (FULL|FE|ME)

Description: Specifies the type of potential used in the BAND calculation

Valid values:

  • FULL Full potential (no projections in a subspace of colvars)

  • FE Free energy (requires a projections in a subspace of colvars)

  • ME Minimum energy (requires a projections in a subspace of colvars)

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PROC_DIST_TYPE

Type: enum
Default: BLOCKED
Usage: PROC_DIST_TYPE (INTERLEAVED|BLOCKED)

Description: Specify the topology of the mapping of processors into replicas.

Valid values:

  • INTERLEAVED Interleaved distribution

  • BLOCKED Blocked distribution

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ROTATE_FRAMES

Type: logical
Default: T
Lone keyword: T

Description: Compute at each BAND step the RMSD and rotate the frames in order to minimize it.

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USE_COLVARS

Type: logical
Default: F
Lone keyword: T

Description: Uses a version of the band scheme projected in a subspace of colvars.

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