Dear AMBER users,
I am doing MMPBSA calculation of a protein ligand complex. Now, after
executing the command, I am getting the error as:
My command line was:
*MMPBSA.py -i mmpbsa.in <
http://mmpbsa.in> -o FINAL_RESULTS_MMPBSA.dat -sp
prot.top -cp com.top -rp rec.top -lp lig.top -y traj.crd -eo energy.dat*
File "/apps/scratch/compile/amber22/amber22_cpu_mpi/bin/MMPBSA.py", line
100, in <module>
app.run_mmpbsa()
File
"/apps/scratch/compile/amber22/amber22_cpu_mpi/lib/python3.9/site-packages/MMPBSA_mods/main.py",
line 218, in run_mmpbsa
self.calc_list.run(rank, self.stdout)
File
"/apps/scratch/compile/amber22/amber22_cpu_mpi/lib/python3.9/site-packages/MMPBSA_mods/calculation.py",
line 82, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File
"/apps/scratch/compile/amber22/amber22_cpu_mpi/lib/python3.9/site-packages/MMPBSA_mods/calculation.py",
line 428, in run
error_list = [s.strip() for s in out.split('\n')
TypeError: a bytes-like object is required, not 's
I am also attaching the MMPBSA.in file.
I am not able to figure out the error.
Please provide me some suggestions.
Thanks & Regards
Kankana Bhattacharjee
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- application/octet-stream attachment: MMPBSA.in
Received on Thu Dec 14 2023 - 04:00:02 PST
