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
