BAND

References: Elber1987, Jonsson1998, Henkelman2000b, Henkelman2000, Trygubenko2004

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

Subsections

Keywords

Keyword descriptions

ALIGN_FRAMES: logical = T

Lone keyword: T

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. [Edit on GitHub]

BAND_TYPE: enum = IT-NEB

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

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)

Specifies the type of BAND calculation [Edit on GitHub]

K_SPRING: real = 2.00000000E-002

Aliases: K

Specify the value of the spring constant [Edit on GitHub]

NPROC_REP: integer = 1

Specify the number of processors to be used per replica environment (for parallel runs) [Edit on GitHub]

NUMBER_OF_REPLICA: integer = 10

Specify the number of Replica to use in the BAND [Edit on GitHub]

POT_TYPE: enum = FULL

Usage: POT_TYPE (FULL|FE|ME)

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)

Specifies the type of potential used in the BAND calculation [Edit on GitHub]

PROC_DIST_TYPE: enum = BLOCKED

Usage: PROC_DIST_TYPE (INTERLEAVED|BLOCKED)

Valid values:

  • INTERLEAVED Interleaved distribution

  • BLOCKED Blocked distribution

Specify the topology of the mapping of processors into replicas. [Edit on GitHub]

ROTATE_FRAMES: logical = T

Lone keyword: T

Compute at each BAND step the RMSD and rotate the frames in order to minimize it. [Edit on GitHub]

USE_COLVARS: logical = F

Lone keyword: T

Uses a version of the band scheme projected in a subspace of colvars. [Edit on GitHub]