[AMBER] Getting error for MMPB/GBSA calculaton

From: Saikat Pal <saikatpaliitg.yahoo.com>
Date: Thu, 22 Nov 2018 15:44:49 +0000 (UTC)

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
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