Hi Kankana,
what kind of suggestions do you expect? It seems there was an error in your
calculation, without input and output files one can at best guess what
might be causing it. Can you outline what exactly you did, what output
files you received and what they contain as well as which tests you ran
successfully beforehand?
Kind Regards,
Thomas
On Wed, Dec 13, 2023 at 9:47 AM Kankana Bhattacharjee via AMBER <
amber.ambermd.org> wrote:
> Please provide me suggestions.
>
> Thanks
>
>
>
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> Sender
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> 12/13/23,
> 02:06:32 PM
>
> On Tue, Dec 12, 2023 at 2:51 PM Kankana Bhattacharjee <
> kankana.bhattacharjee_phd21.ashoka.edu.in> wrote:
>
> > Dear AMBER users,
> >
> > I am trying to perform normal mode analysis of my protein-ligand complex.
> > I have used the command line:
> > MMPBSA.py -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp prot.top -cp
> > com.top -rp rec.top -lp lig.top -y traj.crd
> >
> > But, after that got this error:
> >
> >
> >
> >
> > *Fatal Error!All files have been retained for your error
> investigation:You
> > should begin by examining the output files of the first failed
> > calculation.Consult the "Temporary Files" subsection of the MMPBSA.py
> > chapter in themanual for file naming conventions*
> >
> > I am not able to figure out this.
> > Your suggestions would be highly appreciated
> >
> > Thanks & Regards
> > Kankana Bhattacharjee
> > Ph.D. Scholar
> > Department of Chemistry
> > Ashoka University
> > Sonipat, Haryana
> >
> >
> >
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--
*Dr. Thomas Steinbrecher*
Principal Scientist CADD
Roche Pharma Research and Early Development
Roche Innovation Center Basel
F. Hoffmann-La Roche Ltd
Bldg. 092/3.92
Grenzacherstrasse 124
4070 Basel
Switzerland
Phone +41 61 682 1319
mailto: thomas.steinbrecher.roche.com
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Received on Wed Dec 13 2023 - 01:00:02 PST
