Subarna,
> I have generated the electrostatic potential of a metal
> cluster using gaussian 03.Single point calculation were done without
> geometry optimization. I want calculate RESP charges. I am using
> the antechember programm with the command-
> ./antecahmber -fi gout -fo prepi -c resp -i br.out -o res.in -rn RES
> -at amber.
> but I am getting an error stating
> For atom [25] ; FE1, the best APS is not zero, bonds involved by
> this atom are frozen.
Antechamber handles organic molecules.
regards, Francois
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Received on Wed Aug 19 2009 - 23:28:54 PDT
