Dear Manuele,
Currently only the dipole moment is read from Orca output files along the trajectories.
With minor modifications to the source code you could keep Orca output files for every step or every n-th step and then post-process these files. I would recommend moving to AmberTools 19. Let me know if you want to try and I can help you modify the source code. I also put this onto my Todo list for suggested features in future releases.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Feb 13, 2020, at 1:21 AM, emanuele falbo <falbo.emanuele.gmail.com> wrote:
>
> Dear users,
>
> Since during the QM/MM calculations ORCA overwrites for every step its
> output files, I am forced to rerun QM single points to compute properties
> like HOMO, LUMO, and etc. in every step.
>
> Besides the energies, I wonder if there is any way to let Amber output
> other properties of the QM regions in the Amber output file ? ( I am using
> Amber14). Thanks for the help.
>
> Regards,
> Manuele
>
> --
>
> *Emanuele Falbo*
> PhD student
> Penfold group
> School of Natural and Environmental Sciences
> Bedson Building, Newcastle University
> Newcastle upon Tyne, NE1 7RU
> w: http://tompenfoldresearch.weebly.com/
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Received on Thu Feb 13 2020 - 02:30:01 PST
