Dear Hadi
I can give a couple of tips to solve your problem:
First of all, check the antechamber output.PDB file, sometimes it does not
work properly. I also had a problem with the heme unit. You can find the
charges of the atoms of your unit in the .OUT files.
Regarding the heme I suggest you to use one of the heme units in the
contribution files of Amber, you can find them in the Amber web page or in
the folders of the amber program if you had intalled them first. Then with
xleap and the charges of the .OUT file you could have the heme unit
completed
Best reggards
Marcelo
On 7/30/07, hadi behzadi <hadi.behzadi.gmail.com> wrote:
>
> Dear amber users,
> I am trying to calculate charge and force field parameters for
> heme,Fe(III) PPIX,with H2O as a five ligand by Antechamber program,
> but my run failed by "unrecognized atomic name DU, exit. my initial
> input file is optimaized strucure of complex by Gaussian program.
>
> Would you please help me in this relation and what can I do.
>
> With best regards
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Received on Wed Aug 01 2007 - 06:07:20 PDT
