Re: [AMBER] antechamber: why the net charge does not sum up to zero?

From: David Case <>
Date: Sun, 8 Jan 2017 21:41:56 -0500

On Sun, Jan 08, 2017, FyD wrote:
> that being said - an error of +/- 0.001 i.e. +/-
> 0.0010 for a charge accuracy of 1.10-4 (i.e. 0.0001) is _not_ normal

Are we sure what the error we are talking about is? Is there a simple
example that shows this?

In my experience, the internal charges for am1-bcc always add to zero;
if they are only printed out to three decimal places, then the usual rounding
effects may mean that the sum of the *printed charges* is different from zero.
But you seem to be referencing some deeper error, and an example would be most

Apologies if I missed the post that had a good test case.


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Received on Sun Jan 08 2017 - 19:00:02 PST
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