Dear Dr Walker:
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?
Thanks.
Best wishes
Hongbin
On Mon, Aug 23, 2010 at 8:46 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Dear Hong,
>
> > I want run the pure QM (like PM3) molecular dynamics using Amber
> > package. I
> > am wondering whether I can print out the dipole moment using &dipoles.
> >
> > I fail to do it when I try to use it. Any suggestions would be greatly
> > appreciated.
>
> You don't say which version of AMBER you are using. AMBER 11 supports this
> although it uses the Mulliken charges from the QM calculation to calculate
> the dipole moment in prn_dipoles.
>
> Some more info would be helpful in debugging your problem.
>
> 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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--
Best Wishes
Sincerely Yours
Hong-bin Xie
---------------------------------------------------------------
Hong-bin Xie
Postdoctoral Researcher
Department of Chemistry
University of California at Irvine
Email:xhbxhb1980224.gmail.com <Email%3Axhbxhb1980224.gmail.com>
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Received on Mon Aug 23 2010 - 09:30:04 PDT
