TURBOMOLE Modules > Jobex: Structure Optimization and Molecular Dynamics
dipole moment from MD run
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sruta:
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: ---jobex -md -mdscript grep_dipole.sh
--- End code ---
Are there other solutions?
Kind regards,
Adam
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