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