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Abstracts and Talk Materials
Methods of Molecular Simulation
May 15-16, 2009


Robert Krasny - University of Michigan
http://www.math.lsa.umich.edu/~krasny/

Special topic 3. Computation of force fields for molecular simulation
May 16, 2009 2:45 pm - 3:30 pm

Frédéric Legoll - École Nationale des Ponts-et-Chaussées
http://cermics.enpc.fr/~legoll/home.html

Special Topic 2: Multiple time-scale methods
May 15, 2009 4:00 pm - 4:45 pm

Benedict Leimkuhler - University of Edinburgh
http://www.maths.ed.ac.uk/people/show?person=10

Lecture 2: Molecular dynamics: foundations I.
Dynamical issues, ergodicity, and averages at constant energy.
May 15, 2009 9:45 am - 10:30 am

 

Lecture 3: Molecular dynamics: foundations II.
Geometric integrators and applications to molecular dynamics.
May 15, 2009 11:00 am - 11:45 am

 

Lecture 5: Control of the ensemble.
Controlling temperature and pressure in molecular dynamics.
May 16, 2009 9:00 am - 9:45 am

Tony Lelievre - Ecole Nationale des Ponts et Chaussees
http://cermics.enpc.fr/~lelievre/

Special Topic 4. Adaptive methods for free energy computation
May 16, 2009 4:00 pm - 4:45 pm

Mitchell Luskin - University of Minnesota
http://www.math.umn.edu/~luskin//

Special Topic 1: Quasicontinuum methods for coupling atomistic and continuum models
May 15, 2009 2:45 pm - 3:30 pm

Robert Skeel - Purdue University
http://www.cs.purdue.edu/homes/skeel/

Lecture 6: Free energy calculation.
Methods for coarse-graining a complex energy surface, reaction coordinates
May 16, 2009 9:45 am - 10:30 am

Berend Smit - University of California, Berkeley
http://cheme.berkeley.edu/people/faculty/smit/smit.html

Lecture 1: Introduction to molecular simulation.
An overview of molecular simulation and its application.
May 15, 2009 9:00 am - 9:45 am

 

Lecture 4: Basics of statistical mechanics.
Description of statistical mechanical ensembles and implications for simulation.
May 15, 2009 2:00 pm - 2:45 pm

 

Lecture 7: Monte Carlo methods.
Methods for sampling based on Monte Carlo and variants.
May 16, 2009 11:00 am - 11:45 am

 

Lecture 8: Methods for polymer models.
Coarse grained models for mesoscale simulation, and methodology such as dissipative particle dynamics.
May 16, 2009 2:00 pm - 2:45 pm

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