|RESTART||A BOMD trajectory is restarted.|
|READ=Integer||Read specified trajectory step from deMon.trj file.|
|PART=Integer1-Integer2||The trajectory part from step Integer1 through Integer2 is loaded from the deMon.trj file.|
|CUT> Integer||Trajectory steps above Integer are cut and removed from the deMon.trj file.|
|CUT< Integer||Trajectory steps below Integer are cut and removed from the deMon.trj file.|
|PLOT=Integer1-Integer2||A deMon.mol file for the trajectory part from step Integer1 through Integer2 is created.|
|INT=Integer||Interval for trajectory plotting with the PLOT option.|
|FORCES||Atomic forces are added to the trajectory file deMon.trj.|
|MOS=Integer1-Integer2||MO Integer1 through MO Integer2 energies are added to the trajectory file deMon.trj.|
TRAJECTORY RESTART DYNAMICS MAX=10000
This can be augmented by other BOMD relevant keywords such as BATH (see 4.7.6), LPCONSERVE (see 4.7.4), etc. With the READ option of the TRAJECTORY keyword specific trajectory steps can be read from the deMon.trj file. In the following example input, trajectory step 61 is read from deMon.trj and electrostatic moments (see 4.8.3 for the keyword DIPOLE) are calculated for this geometry.
DIPOLE TRAJECTORY READ=61 # GEOMETRY CARTESIAN ANGSTROM NA .000000 .000000 -.666740 LI .000000 .000000 2.208355
Please note that the specified input geometry is overwritten by the geometry read from the trajectory file. The corresponding output notes this in the geometry specification.
*** GEOMETRY *** TRAJECTORY STEP 61 ORIENTATION IN ANGSTROM NO. ATOM X Y Z Z-ATOM MASS 1 NA .000000 .000000 -.701224 11 22.990 2 LI .000000 .000000 2.322574 3 6.941
Instead of reading only one step from the trajectory, the option PART for the TRAJECTORY keyword reads step sequences. Typically this option is used in combination with the SIMULATION keyword (see 4.7.3) for a trajectory analysis or the calculation of properties along the BOMD trajectory. With the CUT option trajectory parts, such as equilibration steps, can be removed from the deMon.trj file. The PLOT option has the same syntax as the PART option. However, it does not load trajectory steps but instead generates MOLDEN plot outputs in the file deMon.mol for the specified trajectory part. The step interval between the trajectory snapshots can be defined with the INT option. The following input example will generate 11 MOLDEN snapshots between the trajectory steps 30 and 80 with a 5-step interval.
TRAJECTORY PLOT=30-80 INT=5
Additional trajectory outputs are triggered by the options FORCES and MOS. The option FORCES causes Cartesian atomic forces for each BOMD step to be written to the trajectory file. With the option MOS, the molecular orbital energies of the specified MO range are written to the deMon.trj file. Please note that trajectory files are usually demanding in terms of storage.
In order to calculate thermodynamic partition functions it is convenient to join together several trajectory files by the multiple histogram method (MHM) [222,223]. This permits the generation of nanosecond statistics with ADFT BOMD simulations, e.g. for the study of melting transitions in finite systems . The input syntax of the external MHM program  and its output is described in Appendix C.