REFTRAJ

Loads an external trajectory file and performs analysis on the loaded snapshots. [Edit on GitHub]

Subsections

• MSD
• PRINT

Keywords

• CELL_FILE_NAME

• EVAL

• EVAL_ENERGY_FORCES

• EVAL_FORCES

• FIRST_SNAPSHOT

• LAST_SNAPSHOT

• STRIDE

• TRAJ_FILE_NAME

• VARIABLE_VOLUME

Keyword descriptions

CELL_FILE_NAME: string = reftraj.cell

Usage: CELL_FILE_NAME

Specify the filename where the cell is stored (for trajectories generated within variable cell ensembles). [Edit on GitHub]

EVAL: enum = NONE

Valid values:

• NONE Evaluate nothing

• ENERGY Evaluate only the energy

• ENERGY_FORCES Evaluate energy and forces

Selects the properties to evaluate for each retrieved snapshot during a REFTRAJ run [Edit on GitHub]

EVAL_ENERGY_FORCES: logical = F

Lone keyword: T

Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run [Edit on GitHub]

Warning

The keyword EVAL_ENERGY_FORCES is deprecated and may be removed in a future version.

Please use MOTION / MD / REFTRAJ / EVAL instead.

EVAL_FORCES: logical = F

Lone keyword: T

Evaluate the forces for each retrieved snapshot during a REFTRAJ run [Edit on GitHub]

Warning

The keyword EVAL_FORCES is deprecated and may be removed in a future version.

Please use MOTION / MD / REFTRAJ / EVAL instead.

FIRST_SNAPSHOT: integer = 1

Usage: FIRST_SNAPSHOT

Index of the snapshot stored in the trajectory file from which to start a REFTRAJ run [Edit on GitHub]

LAST_SNAPSHOT: integer = 0

Usage: LAST_SNAPSHOT

Index of the last snapshot stored in the trajectory file that is read along a REFTRAJ run. Must be specified as default is 0. Must be specified exactly as LAST_SNAPSHOT = FIRST_SNAPSHOT + STRIDE*(number of strides) to avoid an error ‘Unexpected EOF’. Note that STRIDE*(number of strides) is simply the number of steps between the first to last snapshot. [Edit on GitHub]

STRIDE: integer = 1

Usage: STRIDE

Stride in number of snapshot for the reftraj analysis [Edit on GitHub]

TRAJ_FILE_NAME: string = reftraj.xyz

Usage: TRAJ_FILE_NAME

Specify the filename where the trajectory is stored. If you built your own trajectory file make sure it has the trajectory format. In particular, each structure has to be enumerated using “ i = …” [Edit on GitHub]

VARIABLE_VOLUME: logical = F

Lone keyword: T

Enables the possibility to read a CELL file with information on the CELL size during the MD. [Edit on GitHub]