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
| |