Hi Andreas,
Thank you very much for the help. I modified the source code, and I am now
able to keep the ORCA output files.
Kind regards,
Manuele
Il giorno ven 14 feb 2020 alle ore 07:07 Goetz, Andreas <agoetz.sdsc.edu>
ha scritto:
> Hi Manuele,
>
> I will change the code for inclusion with AmberTools 20 and send you a
> patch for AmberTools 19. I should be able get to it over the weekend.
>
> If you know Fortran and want to try yourself, have a look at
> $AMBERHOME/AmberTools/src/sander/qm2_extern_orc_module.F90. Search for the
> comment line “! Backup old input and datfiles”, and modify the lines that
> follow to keep the datfile. Variable nstep contains the current MD step
> number.
>
> 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 6:25 AM, emanuele falbo <falbo.emanuele.gmail.com>
> wrote:
> >
> > 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
> >>
> >> _______________________________________________
> >> AMBER mailing list
> >> AMBER.ambermd.org
> >> http://lists.ambermd.org/mailman/listinfo/amber
> >>
> >
> >
> > --
> >
> > *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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
*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
Received on Wed Feb 19 2020 - 08:30:02 PST
