[AMBER] Error in calculation of Binding free energy !

From: angad sharma via AMBER <amber.ambermd.org>
Date: Mon, 12 Sep 2022 09:19:53 +0000

Dear Amber users
I am trying to calculate the binding free energy of water with Cu2+, using
MMPBSA. After submitting the command I am getting this error, I cannot
figure it out.

Loading and checking parameter files for compatibility...
cpptraj found! Using /apps/amber20_src/bin/cpptraj
mmpbsa_py_energy found! Using /apps/amber20_src/bin/mmpbsa_py_energy
Preparing trajectories for simulation...
50 frames were processed by cpptraj for use in calculation.

Running calculations on normal system...

Beginning PB calculations with /apps/amber20_src/bin/mmpbsa_py_energy
  calculating complex contribution...
  File "/apps/amber20_src/bin/MMPBSA.py", line 100, in <module>
  File "/apps/amber20_src/lib/python3.9/site-packages/MMPBSA_mods/main.py",
line 218, in run_mmpbsa
    self.calc_list.run(rank, self.stdout)
line 82, in run
    calc.run(rank, stdout=stdout, stderr=stderr)
line 428, in run
    error_list = [s.strip() for s in out.split('\n')
TypeError: a bytes-like object is required, not 'str'
Exiting. All files have been retained.

*With Regards*
*Angad Sharma*

*Research Scholar*
*School of Computational & Integrative Sciences*

*Jawaharlal Nehru University*
*New Delhi 110067, (INDIA)*
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Received on Mon Sep 12 2022 - 02:30:04 PDT
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