Dear Marawan,
By default AMBER uses electronic embedding both for the semiempirical code and the interface to external QM programs. This is controlled via the &qmmm namelist variable qmmm_int which default to 1 (electronic embedding) and can be set to 5 for mechanical embedding. In the latter case there should be a line in the output stating "QMMM: Mechanical embedding in use".
The &qmmm namelist variable printcharges toggles printing of QM Mulliken charges for semiempirical calculations. Currently only the GAMESS interface supports collecting QM charges along the trajectory, toggled by &gms namelist variable chelpg, with charges stored in the file gms_job.chg. I will extend this in the future, if you need the charges now, you have to modify the Orca module to read/store the charges.
All the best,
Andy
On Nov 14, 2012, at 11:51 PM, marawan hussain wrote:
> Dear AMBER users,
> Now, i have a couple of questions:
> 1-Is the electronic and/or mechanical embedding is chosen by default when AMBER is interfaced with an external QM program, i'm not aware with a keyword to set this option explicitly.?
> 2-I tried to print the charges from the QM region using the option (printcharges=1) in the qm/mm namelist, it's not printed in the AMBER output, it prints zeros instead, it's got printed in the ORCA output when i set the required option in the ORCA section.
>
> Regards
> Marawan
>
>
> I figured out the problem in the previous post, sorry for confusion.
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--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Thu Nov 15 2012 - 14:00:03 PST
