Looking for info on hamiltonians for proteins.

Don Steiger dons at cs.missouri.edu
Mon Aug 21 23:51:14 EST 1995


In article <410ost$qll at nntp.crl.com> rising at crl.com (Hawley K. Rising III)  
writes:
> Excuse me for asking this, but I assume when you say the Hamiltonian of a
> large molecule you intend to look at the molecule as a problem in many  
degrees
> of freedom with some constraints.  Why is this necessarily integrable?


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.




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