On Wed, Mar 03, 2010, Barbault Florent wrote:
>
> Enclosed is the pdb input file and the prep output file. I use the following
> command:
>
> antechamber -i pdb_input.pdb -fi pdb -o prep.prep -fo prepi -c bcc -rn LIG -nc
I see the "cz" atom type, but I'm not sure this is really a problem. If you
run parmchk, it will create a frcmod file with all of the needed parameters,
noting that "cz" is the same as "c2".
I certainly agree that it is confusing to have an atom type not in gaff.dat,
but you should be able to proceed anyway, I think.
...good luck...dac
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Received on Wed Mar 03 2010 - 19:00:04 PST
