if you use an atom-centric basis set such as in G03 the field will not be
zero--the reason is you are not correctly handling the change in field due
to movement of basis elements centered on the atom in question
On Tue, 1
Apr 2008, Lishan Yao wrote:
> Hi Amber users:
> I am interested in electric field on atoms of a small peptide where
> electrons are treated explicitly. My question is that if I fully optimize the
> peptide by QM calculation (saying G03 program), will the field on each atom
> be zero?
>
> Thank you in advance!
>
> Best,
> Lishan
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Received on Fri Apr 18 2008 - 21:15:56 PDT
