Hi Andrew,
The QM implementations in AmberTools/Amber treat the nuclei as point charges. Nuclear spin or any other external magnetic field is not taken into account and there is no implementation for 2nd order (linear response) properties.
All the best,
Andy
On Oct 12, 2010, at 12:59 PM, aapeters.ncsu.edu wrote:
>
> Hello Amber users
>
> Do any of the qm/mm methods (semi-empirical or DFTB) take proton spin into
> account?
>
> Thank you
> Andrew Petersen
>
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--
Dr. Andreas W. Goetz
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Tue Oct 12 2010 - 13:30:05 PDT
