Looking for info on hamiltonians for proteins.

Randy Zauhar zauhar at rigel.tripos.com
Tue Aug 22 22:24:36 EST 1995


   Don Steiger wrote:

   > 
   > In part the answer depends on what definition of integrable you use.  However, 
   > it is not hard to come up with a Hamiltonian that is not integrable under any (  
   > reasonable ) definition of the word integrable.  What I would like try to do is  
   > integrate  the hamiltonian of some molecule using a symplectic numerical  
   > integrator running on several loosely coupled processors.  My problem is that I 
   > have no idea what a hamiltonian for a real life molecule looks like.
   > 
   > 

     Don,

          Molecular dynamics simulations typically assume a fairly 
   simple form for the molecular hamiltonian. One of the following 
   references should be available in your library:

       "Proteins: A Theoretical Perspective..." by Brooks, Karplus 
          and Pettitt, John Wiley & Sons

       "Dynamics of Proteins and Nucleic Acids" by McCammon & Harvey
          Cambridge University Press

          Both of these give concise and clear presentations of the 
   energy equations usually used for macromolecules. References in either
   volume will point you to relevant articles that will provide more
   detail regarding parameter sets and other niceties.

      Regards,

      Randy

All opinions expressed here are mine, not my employer's

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