| NPROC_REP |
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|
|
| Specify the number of processors to be used per replica environment (for parallel runs)
|
| This optional keyword expects an integer. Default value: 1
|
| BAND_TYPE |
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| BAND_TYPE (B-NEB|IT-NEB|CI-NEB|D-NEB|SM|EB)
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| Specifies the type of BAND calculation
|
| This optional keyword expects a keyword. Default value: IT-NEB
|
| valid keywords: B-NEB: Bisection NEB
IT-NEB: Improved tangent NEB
CI-NEB: Climbing Image NEB
D-NEB: Doubly NEB
SM: String Method
EB: Elastic Band (Hamiltonian formulation)
|
| NUMBER_OF_REPLICA |
|
|
|
| Specify the number of Replica to use in the BAND
|
| This optional keyword expects an integer. Default value: 10
|
| USE_COLVARS |
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|
|
| Uses a version of the band scheme projected in a subspace of colvars.
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| POT_TYPE |
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| POT_TYPE (FULL|FE|ME)
|
| Specifies the type of potential used in the BAND calculation
|
| This optional keyword expects a keyword. Default value: FULL
|
| valid keywords: 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)
|
| ROTATE_FRAMES |
|
|
|
| Compute at each BAND step the RMSD and rotate the frames in order to minimize it.
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: T
|
| K_SPRING |
|
|
|
| Specify the value of the spring constant
|
| This optional keyword expects a real. Default value: 2.0000000000000000E-02
|
| variants: K |