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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Received on Mon Aug 23 2010 - 09:00:06 PDT
