Can I regenerate a new structure file after adjustment of the atom coordinate in Ovito?

Hi. I’m using a software (Material Designs MedeA) to prepare a system structure file. Using Ovito, I can read the structure.dat in atom style full format. After some simulation in LAMMPS (which the input script will read the structure.dat to run the simulation), I have generated a trajectory file dump.deform.lammpstrj. I read the trajectory file in Ovito and plan to readjust the atom coordinate before the next simulation.

My question is: Is it possible to produce a new structure.dat file based on the adjusted trajectory coordinate in Ovito, so that my input script can read the new structure.dat to start a new simulation?

structure.dat (355.2 KB)
dump.deform.lammpstrj (6.9 MB)


Yes, you can export the results of your OVITO pipeline evaluated at the animation frame of your choice to the LAMMPS data file format Exporting data — OVITO User Manual 3.9.2 documentation.
Does that answer your question?

Here’s a short description of the workflow in the OVITO desktop application:

I see. Sorry for the late reply and thanks for the clear instruction!

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