Dear Friends
I have performed the simulation for the protein-ligand complex. I would like to perform the MMPBSA analysis (since it was the first run, I started with first 10 frames). I am getting the following error.
Input:
Input file for running PB and GB
&general
endframe=10, verbose=1,
receptor_mask=':1-1082',
ligand_mask=':1085',
keep_files=2, interval=1,
/
&gb
igb=2, saltcon=0.100
/
&pb
istrng=0.100,
/
mmpbsa_py_energy found! Using /software/pkg/amber/22/install/bin/mmpbsa_py_energy
Preparing trajectories for simulation...
10 frames were processed by cpptraj for use in calculation.
Running calculations on normal system...
Beginning GB calculations with software/pkg/amber/22/install/bin/mmpbsa_py_energy
calculating complex contribution...
File "software/pkg/amber/22/install/bin/MMPBSA.py", line 100, in <module>
app.run_mmpbsa()
File "software/pkg/amber/22/install/lib/python3.8/site-packages/MMPBSA_mods/main.py", line 218, in run_mmpbsa
self.calc_list.run(rank, self.stdout)
File "/software/pkg/amber/22/install/lib/python3.8/site-packages/MMPBSA_mods/calculation.py", line 82, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File "/software/pkg/amber/22/install/lib/python3.8/site-packages/MMPBSA_mods/calculation.py", line 475, in run
raise CalcError('%s failed with prmtop %s!' % (self.program,
CalcError: /software/pkg/amber/22/install/bin/cpptraj failed with prmtop a1.prmtop!
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 the
manual for file naming conventions.
Please suggest me how to recover from this error.
Thanks
regards
Balajee
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Received on Wed Jul 19 2023 - 13:00:02 PDT
