[DFTB-Plus-User] record forces at every MD step

Xu, Bohan bzx14 at psu.edu
Thu Jul 20 04:26:40 CEST 2023


Hi,
I want to run a MD and record forces on atoms at each time step. I couldn't figure out how to do it by googling or reading the manual. How can I record forces at every MD step?
I was using dftb+ through terminal and I couldn't find the appropriate setting. Would using dftb+ in ASE python code allow more options like the one I'm looking for?
Are there reasonably fast workaround like restarting MD everytime?, which I guess might slow down the process a lot due to constant initialization and disk reading and writing.
Best,
Bohan
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