On Fri, May 6, 2011 at 9:39 AM, Mahmoud Soliman <mahmoudelkot.gmail.com>wrote:
>
> Dear Amber users,
> I wonder can Amber optimize TS for the QM region and calculate the
> frequency
> to make sure it has one imaginary frequency. I have a QM/MM PES for
> ligand-enzyme complex and I want to take the highest energy point and
> optimize it as a TS in the QM region, is it possible in Amber???
>
No it's not.
> Best wishes
> Mahmoud
>
> --
>
> *************************************************
>
> Mahmoud E. Soliman
>
> Computational Chemistry & Modeling (PhD)
>
> Department of Chemistry
>
> University of Bath
>
> Bath
>
> BA2 7AY
>
> United Kingdom
>
> [1]http://people.bath.ac.uk/mess20/
>
> [2]http://www.bath.ac.uk/person/812559
>
>
> *********************************************
>
> Mahmoud E. Soliman
>
> Lecturer of pharmaceutical organic chemistry
>
> Pharmaceutical Organic Chemistry Dept.
>
> Faculty of pharmacy
>
> Zagazig University
>
> Zagazig
>
> Egypt
>
> **********************************************
>
> Email:
>
> [3]mess20.bath.ac.uk
>
> [4]meelkot.zu.edu.eg
>
> [5]mahmoudelkot.gmail.com
>
> References
>
> 1. http://people.bath.ac.uk/mess20/
> 2. http://www.bath.ac.uk/person/812559
> 3. mailto:mess20.bath.ac.uk
> 4. mailto:meelkot.zu.edu.eg
> 5. mailto:mahmoudelkot.gmail.com
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri May 06 2011 - 03:30:02 PDT
