Re: [AMBER] loadmol2 Segmentation fault

From: case <>
Date: Tue, 13 Apr 2010 08:18:51 -0400

On Tue, Apr 13, 2010, FyD wrote:
> - Why the three "F" do not have the same charge value ? My feeling is
> that these three F are chemically equivalent, so their charge value
> should be equivalenced.
> - Why the two methylene groups of the cyclopropane group are not
> chemically equivalent ? once again, my understanding is that the
> corresponding charge values should be equivalent.

These are AM1-BCC charges; with the algorithm in antechamber equivalent atoms
do not necessarily have the same charges.


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Received on Tue Apr 13 2010 - 05:30:04 PDT
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