AMBER Archive (2007)

Subject: Re: AMBER: &dipoles output in QM/MM simulations

From: Seongeun Yang (seongeun_at_korea.ac.kr)
Date: Fri Nov 02 2007 - 04:59:01 CST

> From your email it seems that you would
> be happy with QM dipoles calculated using mulliken charges so please try
> applying the attached patch to your amber9 tree.

Hi Ross, I missed something to add in my previous post.

The reason I use mulliken charges is not because I'm happy with that.
Is there any other pupulation analysis methods supported in amber qm/mm?
I don't remember I saw other than mulliken's in the manual.
Please let me know if there is some way to do advanced population analysis in amber, if any.

But on the one hand I'm quite dubious about how much an advanced population analysis results
would improve quantitatively in the semiempirical quantum mechanical level.

Thanks.

Seongeun
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