BTW, even if it works for QM and/or QM/MM, the use of simple mulliken
charges to computer dipole moments is not quite right. There are extra
terms that are needed for NDDO methods. The difference is not huge, but
needed. The next version of Amber (12) will have that coded in.
On 8/23/10 2:32 PM, Ross Walker wrote:
> Hi Hong,
>
>> I used Amber 10. What you mean is that just Amber 11 can calculate the
>> dipole moment, but the Amber 10 can not do it?
>
> Amber 10 should work as well for QM/MM runs, it calculates the dipole using
> the mulliken charges. What do you mean by it does not work? - Have you tried
> it classically?
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Assistant Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | NVIDIA Fellow |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
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--
Dr. Adrian E. Roitberg
Associate Professor
Quantum Theory Project
Department of Chemistry
Senior Editor. Journal of Physical Chemistry
American Chemical Society
University of Florida PHONE 352 392-6972
P.O. Box 118435 FAX 352 392-8722
Gainesville, FL 32611-8435 Email adrian.qtp.ufl.edu
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Received on Mon Aug 23 2010 - 12:00:05 PDT
