dear amber
I am trying to do the mmpbsa using amber 14
I have did the md run using the older version amber 10.
I have followed the links and generated the protein, complex and ligand
prmtop files
I generated the prmtop file using the
set default PBRadii mbondi2
the solvated complex prmtop has the counterion which i used it for the
production run
now when i do the mmpbsa
I am getting the error like
CalcError: AMBERHOME/amber14/bin/mmpbsa_py_energy failed with prmtop
complex.prmtop!
my ligand frcmod file does not having ATTN or undefined torsions
I would like to know the suggestion regarding the same
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Received on Thu May 22 2014 - 12:00:02 PDT
