Hi,
Have you checked your prmtop by opening and looking for any weirdness? Does
it in the same folder from where you have submitted your job? The error
line (OSError: Could not open complex.prmtop for reading) points to
something like those mentioned.
*Best,*
*Satyajit Khatua*
On Thu, Aug 17, 2023 at 2:06 PM Kankana Bhattacharjee via AMBER <
amber.ambermd.org> wrote:
> Dear Sir,
> '
> I am performing MMPBSA calculation of protein-ligand complex using AMBER22.
> My command line was:
> *MMPBSA.py -O -i mmpbsa.in <http://mmpbsa.in> -o FINAL_RESULTS_MMPBSA.dat
> -sp complex.solvated.prmtop -cp complex.prmtop -rp receptor.prmtop -lp
> ligand.prmtop -y prod_150ns.mdcrd*
>
> But, getting the error:
>
>
>
> *self.rdparm(fname) File
>
> "/apps/scratch/compile/amber22/amber22_cpu_mpi/lib/python3.9/site-packages/parmed/amber/amberformat.py",
> line 456, in rdparm ret = _rdparm.rdparm(fname)OSError: Could not open
> complex.prmtop for reading*
>
> I am not understanding the issue.
>
> Your suggestions would be appreciated.
>
> Thanks & Regards
> Kankana Bhattacharjee
> Ph.D. Scholar
> Department of Chemistry
> Ashoka University
> Sonipat, Haryana
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Received on Thu Aug 17 2023 - 02:00:02 PDT
