On Sat, Oct 09, 2010, juan zeng wrote:
> Firstly I use the command"antechamber" to obtain the
> gaussian input file(ligand.gjf),then make optimization and calculate the
> single-point energy.Finally I want to use the output file(ligand_esp.log) of
> calculating the single-point energy to get the ligand.prepi and
> ligand.frcmod file.But I get the wrong ligand.prepi file which has no the
> parameter of FE atom .
Antechamber doesn't handle transition metals. You can use the procedure
you followed to get started, but plan to do some hand-editing at the end.
I'd recommend using the mol2 format, rather than prepi, since it is easier to
edit.
...good luck.....dac
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Received on Sat Oct 09 2010 - 06:00:04 PDT
