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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


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


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

Lecture 3: Molecular dynamics: foundations II.
Geometric integrators and applications to molecular dynamics.

May 15, 2009


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

Lecture 5: Control of the ensemble.
Controlling temperature and pressure in molecular dynamics.

May 16, 2009


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


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


Mitchell Luskin (University of Minnesota, Twin Cities)
http://www.math.umn.edu/~luskin//

Special Topic 1: Quasicontinuum methods for coupling atomistic and continuum models
May 15, 2009


Robert D. 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


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

Lecture 8: Methods for polymer models.
Coarse grained models for mesoscale simulation, and methodology such as dissipative particle dynamics.

May 16, 2009


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

Lecture 7: Monte Carlo methods.
Methods for sampling based on Monte Carlo and variants.

May 16, 2009


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

Lecture 4: Basics of statistical mechanics.
Description of statistical mechanical ensembles and implications for simulation.

May 15, 2009


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


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