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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 optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .TRUE. |
BAND_TYPE (B-NEB|IT-NEB|CI-NEB|D-NEB|SM|EB) | |
Specifies the type of BAND calculation | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: IT-NEB | |
List of valid keywords:
|
Specify the value of the spring constant | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 2.00000000E-02 | |
Alias names for this keyword: K |
Specify the number of processors to be used per replica environment (for parallel runs) | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 1 |
Specify the number of Replica to use in the BAND | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 10 |
POT_TYPE (FULL|FE|ME) | |
Specifies the type of potential used in the BAND calculation | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: FULL | |
List of valid keywords:
|
PROC_DIST_TYPE (INTERLEAVED|BLOCKED) | |
Specify the topology of the mapping of processors into replicas. | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: BLOCKED | |
List of valid keywords:
|
Compute at each BAND step the RMSD and rotate the frames in order to minimize it. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .TRUE. |
Uses a version of the band scheme projected in a subspace of colvars. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
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