Author Topic: How to keep all steps of electronic structure calculations in MD  (Read 4182 times)

evgeniy

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Dear All,

I am wondering whether it is poosible to keep all steps
of electronic structure calculations during an MD simulation.
Using -keep in jobex (i.e. jobex -md -keep) doesn't help;
it keeps only MD steps, i.e. outputs of the frog.
The electronic structure output is kept only in job.last
but I would like to have it for each step, i.e. in similar way
as from normal geometry optimization.

Many Thanks!

Best,
Evgeniy