TDDFT QMD with initial coordinates and velocities from different software

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9:48:35 PM PST - Tue, Feb 27th 2018

Hello!

I would like to do a tddft qmd simulation using initial conditions (coordinates and velocities) from an NVE trajectory from another program. So far, I put the coordinates and velocities into a *.qmdrst file and ran the job with the following input file:

restart azob_nve

constraints
  fix atom 23
end

basis
  * library 6-31G*
end

dft
 xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
 cam 0.33 cam_alpha 0.19 cam_beta 0.46
end

tddft
 nroots 5
 notriplet
 target 1
 civecs
 grad
  root 1
 end
end

qmd
 nstep_nucl  100000
 thermostat  none
 rand_seed   12345
 print_xyz    100
end
task tddft qmd

However, I don't have a *.db file so I get the error

rtdb_seq_open: ./azob_nve.db does not exist, cannot open old

.

Is there a way I can do this without the db file or can I create a db file?

Thank you!
-Sarah