TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: evgeniy on October 08, 2009, 06:16:38 PM

Title: How to keep all steps of electronic structure calculations in MD
Post by: evgeniy on October 08, 2009, 06:16:38 PM

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