AMBER Archive (2007)

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

From: Eddie Men (pckboy_at_gmail.com)
Date: Fri Nov 02 2007 - 06:01:10 CST

Look for RESP charges
the website is posted somewhere in the manual.

Mulliken charges are not recomended for various reasons.

Edu

Seongeun Yang wrote:
>> 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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