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, is it possible in Amber???
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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Received on Thu May 05 2011 - 15:00:08 PDT
