From: Mahmoud Soliman <mahmoudelkot.gmail.com>
Date: Wed, 16 Mar 2011 09:31:07 +0200

   Dear guys,
   I am running MD simulation for an enzyme in a water box. Normally, during
   heating and equilibration of the system I impose some restraints on some
   residues and I use NVT during that. But in production, I do not put any
   restraints and I use NPT. Actually, I learn that from amber tutorials but I
   see some papers adopting NVT during the production phase... So can you guys
   provide me with your experience about merits/drawbacks of both protocols
   (NVT and NPT)...much appreciated!
   Best wishes



   Mahmoud E. Soliman

   Computational Chemistry & Modeling (PhD)

   Department of Chemistry

   University of Bath


   BA2 7AY

   United Kingdom




   Mahmoud E. Soliman

   Lecturer of pharmaceutical organic chemistry

   Pharmaceutical Organic Chemistry Dept.

   Faculty of pharmacy

   Zagazig University









   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 Wed Mar 16 2011 - 00:30:02 PDT
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