Sorry its the receptor parameters not the ligand.
________________________________________
From: Rasha Alqus [rasha.alqus.manchester.ac.uk]
Sent: 23 October 2013 11:11
To: AMBER Mailing List
Subject: [AMBER] MMPBSA.py error
________________________________
Dear Amber users,
Am trying to calculate the binding energy using MMPBSA.py. When i ran the calculation for the first time i got an error saying (CalcError: /opt/gridware/apps/intel-12.0/amber12-intel-ib-compflags-axAVX/bin/mmpbsa_py_energy failed with prmtop receptor.top! Exiting. All files have been retained.). I used then ante-MMPBSA.py to produce the topology file for the dry complex, ligand and receptor, but when i ran the calculation i got the same error.
I followed ( _MMPBSA_normal_traj_cpptraj.out) file and found an error massage (Warning: Valence not found for [C0A ], using max valence (7)). The ligand parameters were produced using antechamber and gaff force field correctly.
Any suggestion on how to solve this problem?
Regards
Rasha
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Received on Wed Oct 23 2013 - 03:30:03 PDT
