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 0.1
Description: Relative weight of the energy RMSD vs the force RMSD [Edit on GitHub]
FRAME_COUNT
Type: integer
Default: -1
Usage: FRAME_COUNT 100
Description: Use at most FRAME_COUNT frames from the reference trajectory, adjusting the stride to have them as fas apart as possible (all=-1). [Edit on GitHub]
FRAME_START
Type: integer
Default: 1
Usage: FRAME_START 1
Description: starting frame to be used from the reference trajectory [Edit on GitHub]
FRAME_STOP
Type: integer
Default: -1
Usage: FRAME_STOP -1
Description: final frame to be used from the reference trajectory (all=-1) [Edit on GitHub]
FRAME_STRIDE
Type: integer
Default: 1
Usage: FRAME_STRIDE 1
Description: stride when using the reference trajectory [Edit on GitHub]
GROUP_SIZE
Type: integer
Default: 6
Usage: group_size 2
Description: 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. [Edit on GitHub]
OPTIMIZE_FILE_NAME
Type: string
Usage: OPTIMIZE_FILE_NAME my_input.inp
Description: the filename of the input file which contains the parameters to be optimized [Edit on GitHub]
REF_CELL_FILE_NAME
Type: string
Usage: REF_CELL_FILE_NAME project.cell
Description: the filename of the reference cell [Edit on GitHub]
REF_FORCE_FILE_NAME
Type: string
Usage: REF_FORCE_FILE_NAME frc.xyz
Description: the filename of the reference forces, should also contain the energy [Edit on GitHub]
REF_TRAJ_FILE_NAME
Type: string
Usage: REF_TRAJ_FILE_NAME pos.xyz
Description: the filename of the reference coordinates. [Edit on GitHub]
SHIFT_AVERAGE
Type: logical
Default: F
Lone keyword: T
Usage: SHIFT_AVERAGE
Description: Shift averages of the energies before computing energy RMSD. [Edit on GitHub]
SHIFT_MM
Type: real
Default: 0.00000000E+000
Usage: SHIFT_MM 0.0
Description: Shift of the fit energies applied before computing energy RMSD. [Edit on GitHub]
SHIFT_QM
Type: real
Default: 0.00000000E+000
Usage: SHIFT_QM -17.0
Description: Shift of the reference energies applied before computing energy RMSD. [Edit on GitHub]