On Tue, Dec 12, 2023, Kankana Bhattacharjee via AMBER wrote:
>
>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
>
>*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.
Did you look at the output files to try to find any error messages?
MMPBSA.py tries to do a rather complex series of calculations. When
something fails, users generally need to examine the output files (as
described above) to see where the problem came from.
....dac
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Received on Tue Dec 19 2023 - 11:00:03 PST
