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TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: sruta on February 14, 2022, 10:17:55 AM

Title: dipole moment from MD run
Post by: sruta on February 14, 2022, 10:17:55 AM

Dear TURBOMOLE community,

Is it possible to save dipole moments of the system at each step of an MD run? The only option I can currently think of is using something like:

Code: [Select]

jobex -md -mdscript grep_dipole.shAre there other solutions?

Kind regards,
Adam