Hi amber users,
I am trying to run a PB calculation, but I couldn't calculate the receptor contribution.
The PB calculation began with the complex contribution and finished.
However, when the receptor contribution starts appears this error :
File "/opt/AMBER/amber16/bin/MMPBSA.py", line 100, in <module>
app.run_mmpbsa()
File "/opt/AMBER/amber16/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 218, in run_mmpbsa
self.calc_list.run(rank, self.stdout)
File "/opt/AMBER/amber16/lib/python2.7/site-packages/MMPBSA_mods/calculation.py", line 82, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File "/opt/AMBER/amber16/lib/python2.7/site-packages/MMPBSA_mods/calculation.py", line 431, in run
self.prmtop) + '\n\t'.join(error_list) + '\n')
CalcError: /opt/AMBER/amber16/bin/mmpbsa_py_energy failed with prmtop receptor.top!
I already checked the receptor.top file and seems that everything is okay.
How can deal with this error?
Thank you in advanced
Best,
Anna
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Received on Thu Apr 20 2017 - 08:30:02 PDT
