Constraints and Coarse Graining

Tuesday, July 24, 2007 - 2:00pm - 3:00pm
EE/CS 3-180
Giovanni Ciccotti (Università di Roma La Sapienza)
Holonomic constraints as coarse graining of (large) molecules. The dynamical evolution of a system subjected to holonomic constraints (SHAKE and beyond): Lagrange & Hamilton eq.s of first type; the standard (unstable) solution; Shake , i.e. an evolution satisfying exactly the constraints at every time step.
The statistical measure and its associated evolution equation (Liouville equation) for mechanical systems with holonomic constraints: nonhamiltonian systems and their statistical behavior; the eq.s of motions of a mechanical systems subjected to constraints as a nonhamiltonian system; generalized Liouville eq. and statistical equilibrium probability.