[AMBER] TS calculation

From: Mahmoud Soliman <mahmoudelkot.gmail.com>
Date: Thu, 05 May 2011 23:40:07 +0300

   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
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