Dear Andreas,
Thanks for helping out. I really would like to do it.
So, I installed AmberTool19, how should I modify the source file to keep
ORCA output for each step ?
Also, how can I access to the source code in this case?
Regards,
Manuele
Il giorno gio 13 feb 2020 alle ore 10:21 Goetz, Andreas <agoetz.sdsc.edu>
ha scritto:
> 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/
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
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>
--
*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 - 06:30:02 PST
