FORCE_MATCHING
Section can be repeated.
Specify the force matching input. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- ENERGY_WEIGHT
Type: real
Default: 1.00000000E-001
Usage: ENERGY_WEIGHT 0.1Description: Relative weight of the energy RMSD vs the force RMSD
- FRAME_COUNT
Type: integer
Default: -1
Usage: FRAME_COUNT 100Description: Use at most FRAME_COUNT frames from the reference trajectory, adjusting the stride to have them as fas apart as possible (all=-1).
- FRAME_START
Type: integer
Default: 1
Usage: FRAME_START 1Description: starting frame to be used from the reference trajectory
- FRAME_STOP
Type: integer
Default: -1
Usage: FRAME_STOP -1Description: final frame to be used from the reference trajectory (all=-1)
- FRAME_STRIDE
Type: integer
Default: 1
Usage: FRAME_STRIDE 1Description: stride when using the reference trajectory
- GROUP_SIZE
Type: integer
Default: 6
Usage: group_size 2Description: Gives the preferred size of a working group, groups will always be equal or larger than this size. Usually this should take the number of cores per socket into account for good performance.
- OPTIMIZE_FILE_NAME
Type: string
Usage: OPTIMIZE_FILE_NAME my_input.inpDescription: the filename of the input file which contains the parameters to be optimized
- REF_CELL_FILE_NAME
Type: string
Usage: REF_CELL_FILE_NAME project.cellDescription: the filename of the reference cell
- REF_FORCE_FILE_NAME
Type: string
Usage: REF_FORCE_FILE_NAME frc.xyzDescription: the filename of the reference forces, should also contain the energy
- REF_TRAJ_FILE_NAME
Type: string
Usage: REF_TRAJ_FILE_NAME pos.xyzDescription: the filename of the reference coordinates.
- SHIFT_AVERAGE
Type: logical
Default: F
Lone keyword: T
Usage: SHIFT_AVERAGEDescription: Shift averages of the energies before computing energy RMSD.
- SHIFT_MM
Type: real
Default: 0.00000000E+000
Usage: SHIFT_MM 0.0Description: Shift of the fit energies applied before computing energy RMSD.
- SHIFT_QM
Type: real
Default: 0.00000000E+000
Usage: SHIFT_QM -17.0Description: Shift of the reference energies applied before computing energy RMSD.