The CP2K project : input section REFTRAJ

Section REFTRAJ

Index of all sections. This section is located at __ROOT__%MOTION%MD%REFTRAJ.

Loads an external trajectory file and performs analysis on the loaded snapshots. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

TRAJ_FILE_NAME
TRAJ_FILE_NAME
Specify the filename where the trajectory is stored.
This optional keyword expects a string. Default value: reftraj.xyz
CELL_FILE_NAME
CELL_FILE_NAME
Specify the filename where the cell is stored (for trajectories generated within variable cell ensembles).
This optional keyword expects a string. Default value: reftraj.cell
VARIABLE_VOLUME
Enables the possibility to read a CELL file with information on the CELL size during the MD.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
FIRST_SNAPSHOT
FIRST_SNAPSHOT
Index of the snapshot stored in the trajectory file from which to start a REFTRAJ run
This optional keyword expects an integer. Default value: 1
LAST_SNAPSHOT
LAST_SNAPSHOT
Index of the last snapshot stored in the trajectory file that is read along a REFTRAJ run
This optional keyword expects an integer. Default value: 0
STRIDE
STRIDE
Stride in number of snapshot for the reftraj analysis
This optional keyword expects an integer. Default value: 1
EVAL_ENERGY_FORCES
Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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