Dear David,
Very very thanks for your helpful answer.
I edited atom names in pdb files to match to mol2 files. The problem was
solved.
I have a general question. I used AM1-BCC for charge method.
I want to know which of the HF/6-31G* RESP and AM1-BCC is the best and
appropriate in GAFF for ligand molecules? I am going to calculate binding
free energy using MM-PB(GB)SA method.
Best,
Atila
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Received on Fri Sep 18 2015 - 13:00:03 PDT
