thank you for your suggestion,but I do not know the quantity of forces(K) .
2010/10/10 ros <ros.servidor.unam.mx>
> Try using X-ray data structures from on-line databases (
> http://www.ccdc.cam.ac.uk/products/csd/ ) or even a PDB file that has Fe
> atoms in it and use the bond, angle and dihedral distances for your own
> parameters. Thats a start.
>
> Hope it helps.
>
> Good luck,
>
> Rodrigo.
>
> 2010/10/9 juan zeng <azengjuan.gmail.com>
>
> > 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 Sun Oct 10 2010 - 19:00:03 PDT
