On Thu, Mar 03, 2005, Yanze Zhang wrote:
>
> I ran antechamber to get the gaussian input file. The command line was
> like this:
> #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt. But the
> molecule systmem I am studying is very huge. The polypeptide has 35
> residues and there are 253 atoms.
Generating RESP charges is almost universally done on small fragments, which
are then linked together to make larger molecules. If you are dealing with
a polypeptide, there should be no need to do this: charges are already
available in the Amber libraries for amino acids.
....good luck...dac
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Received on Fri Mar 04 2005 - 01:53:02 PST
