Please provide me suggestions.
Thanks
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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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Received on Wed Dec 13 2023 - 01:00:02 PST
