ok ,thank you very much.But where can I get the bond length of FE atom with
other atom and angle and so on.
2010/10/9 case <case.biomaps.rutgers.edu>
> 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 - 07:00:02 PDT
