# FORCE_MATCHING

Section can be repeated.

Specify the force matching input. [Edit on GitHub]

Subsections

- COMPARE_ENERGIES
- COMPARE_FORCES

## Keywords

- ENERGY_WEIGHT

- FRAME_COUNT

- FRAME_START

- FRAME_STOP

- FRAME_STRIDE

- GROUP_SIZE

- OPTIMIZE_FILE_NAME

- REF_CELL_FILE_NAME

- REF_FORCE_FILE_NAME

- REF_TRAJ_FILE_NAME

- SHIFT_AVERAGE

- SHIFT_MM

- SHIFT_QM

## Keyword descriptions

ENERGY_WEIGHT: real = 1.00000000E-001

  Usage: ENERGY_WEIGHT 0.1

  Relative weight of the energy RMSD vs the force RMSD [Edit on GitHub]

FRAME_COUNT: integer = -1

  Usage: FRAME_COUNT 100

  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: integer = 1

  Usage: FRAME_START 1

  starting frame to be used from the reference trajectory [Edit on GitHub]

FRAME_STOP: integer = -1

  Usage: FRAME_STOP -1

  final frame to be used from the reference trajectory (all=-1) [Edit on GitHub]

FRAME_STRIDE: integer = 1

  Usage: FRAME_STRIDE 1

  stride when using the reference trajectory [Edit on GitHub]

GROUP_SIZE: integer = 6

  Usage: group_size 2

  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: string

  Usage: OPTIMIZE_FILE_NAME my_input.inp

  the filename of the input file which contains the parameters to be optimized [Edit on GitHub]

REF_CELL_FILE_NAME: string

  Usage: REF_CELL_FILE_NAME project.cell

  the filename of the reference cell [Edit on GitHub]

REF_FORCE_FILE_NAME: string

  Usage: REF_FORCE_FILE_NAME frc.xyz

  the filename of the reference forces, should also contain the energy [Edit on GitHub]

REF_TRAJ_FILE_NAME: string

  Usage: REF_TRAJ_FILE_NAME pos.xyz

  the filename of the reference coordinates. [Edit on GitHub]

SHIFT_AVERAGE: logical = F

  Lone keyword: `T`

  Usage: SHIFT_AVERAGE

  Shift averages of the energies before computing energy RMSD. [Edit on GitHub]

SHIFT_MM: real = 0.00000000E+000

  Usage: SHIFT_MM 0.0

  Shift of the fit energies applied before computing energy RMSD. [Edit on GitHub]

SHIFT_QM: real = 0.00000000E+000

  Usage: SHIFT_QM -17.0

  Shift of the reference energies applied before computing energy RMSD. [Edit on GitHub]