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

From: Seongeun Yang <>
Date: Sat, 3 Nov 2007 15:33:58 +0900

Thanks a lot for your reply.
You junst pinpointed what I'm doing and gave the answer on what I'm wondering.
I'll try later advanced population analyses, if necessary.


> Dear Seongeun,
> I do not believe amber has at this point more advanced population
> analysis, but they should not be too difficult to code. The full Fick
> matrix is there, overlap, etc.
> From the Mulliken charges, a simple linear transformation would give
> you CM3 charges (See papers by Cramer and Thrular on this). These have
> been fond by people to better reproduce solvation energies, etc.
> Now, I believe you want the charges to compute IR spectra, correlation
> functions, etc. In that case, Mulliken might not be totally bad, in that
> the frequencies can potentially come out all right, but your intensities
> are probably suspect.
> Just my 2 cents worth.
> a.
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Nov 04 2007 - 06:07:52 PST
Custom Search