Dear all,
I am getting this kind error to perform MMPB/GBSA:
Loading and checking parameter files for compatibility...
mmpbsa_py_energy found! Using /home/saikat/softwares/AMBER/amber18/bin/mmpbsa_py_energy
cpptraj found! Using /home/saikat/softwares/AMBER/amber18/bin/cpptraj
Preparing trajectories for simulation...
200 frames were processed by cpptraj for use in calculation.
Running calculations on normal system...
Beginning GB calculations with /home/saikat/softwares/AMBER/amber18/bin/mmpbsa_py_energy
calculating complex contribution...
File "/home/saikat/softwares/AMBER/amber18//bin/MMPBSA.py", line 100, in <module>
app.run_mmpbsa()
File "/home/saikat/softwares/AMBER/amber18/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 218, in run_mmpbsa
self.calc_list.run(rank, self.stdout)
File "/home/saikat/softwares/AMBER/amber18/lib/python2.7/site-packages/MMPBSA_mods/calculation.py", line 82, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File "/home/saikat/softwares/AMBER/amber18/lib/python2.7/site-packages/MMPBSA_mods/calculation.py", line 157, in run
self.prmtop))
CalcError: /home/saikat/softwares/AMBER/amber18/bin/mmpbsa_py_energy failed with prmtop com-chol.prmtop!
Exiting. All files have been retained.
Is it a python problem or system error?
Thanks and Regards,
Saikat Pal
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Received on Thu Nov 22 2018 - 08:00:05 PST
