Dear Dr. Marc,
I have updated the Amber12 version only recently and recompiled it in
serial and parallel. As I mentioned the PM3 is running fine and I am also
running the hybrid qm/mm with gaussian09 (qmtheory=EXTERN) which is very
slow but running. It is only in the SCC-DFTB that I am getting this
problem.
Thank you
Take care
On Mon, Nov 24, 2014 at 4:03 PM, Marc van der Kamp <marcvanderkamp.gmail.com
> wrote:
> Have you mentioned the amber/sander version you are using yet? An
> unpatched version 12 may cause problems.
> Marc
>
> Sent from my iPhone
>
> > On 24 Nov 2014, at 07:02, Ayesha Fatima <ayeshafatima.69.gmail.com>
> wrote:
> >
> > Dear Dr. Andreas.
> > The error is still there. Any other suggestion. thanks
> >
> >> On Mon, Nov 24, 2014 at 2:27 PM, Andreas Goetz <agoetz.sdsc.edu> wrote:
> >>
> >> Dear Ayesha,
> >>
> >> You are trying to converge the SCF very tightly. Probably your electron
> >> density is well converged but not to the thresholds you requested. This
> >> might be the reason for failure. Try setting tight_p_conv=0 (this is
> >> default) and possibly scfconv=1.0e-8 which should be sufficient.
> >>
> >> I also noticed you are using a very large cutoff. Using cut=9.0 is
> usually
> >> sufficient.
> >>
> >> All the best,
> >> Andy
> >>
> >> --
> >> Dr. Andreas W. Goetz
> >> Assistant Project Scientist
> >> San Diego Supercomputer Center
> >> Tel : +1-858-822-4771
> >> Email: agoetz.sdsc.edu
> >> Web : www.awgoetz.de
> >>
> >>> On Nov 23, 2014, at 10:10 PM, Ayesha Fatima wrote:
> >>>
> >>> Dear all,
> >>> I am trying to run a qm/mm on a protein-ligand system. I have
> >> successfully
> >>> done classical MD without errors. As per information on the mailing
> list,
> >>> for qm/mm, i used a well equilibrated .rst file from the classical MM
> >>> method and was able to do further equilibration with qm/mm using the
> PM3
> >>> Hamiltonian. It is in the MD production phase.
> >>> I want to repeat the same with SCC-DFTB but unfortunately it keeps
> giving
> >>> errors in the equilibration phase such as
> >>>
> >>> QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!!
> >>> QMMM SCC-DFTB: Convergence could not be achieved in this step.
> >>> QMMM SCC-DFTB: The calculation will continue, but energies and
> >>> QMMM SCC-DFTB: forces for this step will not be accurate.
> >>>
> >>> I have looked around on the mailing list and know its a common error. I
> >>> also tried using the PM3 equilibrated file and trying to further
> >>> equilibrate it with the SCC-DFTB. But the error still remains. I am
> >>> attaching my input file. I am sure someone has done it and resolved the
> >>> issue. Could they share their experience?
> >>> Thank you
> >>> Regards
> >>> Ayesha Fatima
> >>> PhD candidate UM
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> >>
> >>
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Received on Mon Nov 24 2014 - 01:30:02 PST
