# BAND

References: Elber1987, Jonsson1998, Henkelman2000b, Henkelman2000, Trygubenko2004

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

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: 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]