On Mon, May 17, 2004, Raik Grnberg wrote:
> I instead added the 1SCF key word to the
> previous input and run mopac manually. The result is very similar to before
> (now the P is 37 A away).
> Actually, it's 40A away already in the first coordinate set that mopac prints
> (with or without 1SCF). Things seem to go wrong pretty early.
Are you sure that the coordinates you are giving to antechamber in your input
pdb file don't already have this problem?
....dac
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Received on Mon May 17 2004 - 20:53:01 PDT
