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]