I am going to do Amber calculation for molecular simulation of my system.
My system includes heme and protein.I created required file for ligand
containing lig.frcmod, lig.prmtop, lig.inpcrd with respect to output from
ESP calculation by Gaussian software,well.
I made these files fro protein by Amber software,too.
For next step, I should build complex.While atom labels in the pdb file for
ligand are the same labels used in my generated mol2 file,I have error about
atom type of ligand.
I attached lig.mol2 and complex.pdb and errorscript.txt to this mail.
Can you help me? I am glad for your response.
Thank you
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Received on Mon Feb 16 2015 - 05:00:03 PST
