Re: [AMBER] error

From: Rasha Alqus <>
Date: Wed, 23 Oct 2013 10:18:54 +0000

Sorry its the receptor parameters not the ligand.

From: Rasha Alqus []
Sent: 23 October 2013 11:11
To: AMBER Mailing List
Subject: [AMBER] error

Dear Amber users,

Am trying to calculate the binding energy using 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! Exiting. All files have been retained.). I used then 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?



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Received on Wed Oct 23 2013 - 03:30:03 PDT
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