Understanding Molecular Simulations: From Algorithms to
Applications (2nd Edition), D. Frenkel, B. Smit, Academic
Press, 2002.
Simulating Hamiltonian Dynamics, B. Leimkuhler and S. Reich,
Cambridge University Press, 2005.
| Schedule |
| Friday | Saturday |
|
Friday, May 15
|
| 8:15am-8:45am |
Registration and coffee |
|
EE/CS 3-176 |
| 8:50am-9:00am |
Welcome to the IMA |
Fadil Santosa (University of Minnesota) |
EE/CS 3-180 |
| 9:00am-9:45am |
Lecture 1: Introduction to molecular simulation.
An overview of molecular simulation and its application.
|
Berend Smit (University of California, Berkeley) |
EE/CS 3-180 |
| 9:45am-10:30am |
Lecture 2: Molecular dynamics: foundations I.
Dynamical issues, ergodicity, and averages at constant energy.
|
Benedict Leimkuhler (University of Edinburgh) |
EE/CS 3-180 |
| 10:30am-11:00am |
Break |
|
EE/CS 3-176 |
| 11:00am-11:45am |
Lecture 3: Molecular dynamics: foundations II.
Geometric integrators and applications to molecular dynamics.
|
Benedict Leimkuhler (University of Edinburgh) |
EE/CS 3-180 |
| 11:45am-2:00pm |
Lunch break |
|
|
| 2:00pm-2:45pm |
Lecture 4: Basics of statistical mechanics.
Description of statistical mechanical ensembles and implications for simulation.
|
Berend Smit (University of California, Berkeley) |
EE/CS 3-180 |
| 2:45pm-3:30pm |
Special Topic 1: Quasicontinuum methods for coupling atomistic and continuum models
|
Mitchell Luskin (University of Minnesota) |
EE/CS 3-180 |
| 3:30pm-4:00pm |
Break |
|
EE/CS 3-176 |
| 4:00pm-4:45pm |
Special Topic 2: Multiple time-scale methods
|
Frédéric Legoll (École Nationale des Ponts-et-Chaussées) |
EE/CS 3-180 |
|
Saturday, May 16
|
| 8:30am-9:00am |
Coffee |
|
EE/CS 3-176 |
| 9:00am-9:45am |
Lecture 5: Control of the ensemble.
Controlling temperature and pressure in molecular dynamics.
|
Benedict Leimkuhler (University of Edinburgh) |
EE/CS 3-180 |
| 9:45am-10:30am |
Lecture 6: Free energy calculation.
Methods for coarse-graining a complex energy surface, reaction coordinates
|
Robert D. Skeel (Purdue University) |
EE/CS 3-180 |
| 10:30am-11:00am |
Break |
|
EE/CS 3-176 |
| 11:00am-11:45am |
Lecture 7: Monte Carlo methods.
Methods for sampling based on Monte Carlo and variants.
|
Berend Smit (University of California, Berkeley) |
EE/CS 3-180 |
| 11:45am-2:00pm |
Lunch break |
|
|
| 2:00pm-2:45pm |
Lecture 8: Methods for polymer models.
Coarse grained models for mesoscale simulation, and methodology such as dissipative particle dynamics.
|
Berend Smit (University of California, Berkeley) |
EE/CS 3-180 |
| 2:45pm-3:30pm |
Special topic 3. Computation of force fields for molecular simulation
|
Robert Krasny (University of Michigan) |
EE/CS 3-180 |
| 3:30pm-4:00pm |
Break |
|
EE/CS 3-176 |
| 4:00pm-4:45pm |
Special Topic 4. Adaptive methods for free energy
computation
|
Tony Lelievre (Ecole Nationale des Ponts et Chaussees) |
EE/CS 3-180 |
| Name | Department | Affiliation |
|---|
| Michael Albright | Department of Physics and Engineering Science | St. Cloud State University |
| Katie Beutel | Department of Chemistry | University of Minnesota |
| Henry A. Boateng | Department of Mathematics | University of Michigan |
| Stephen Bond | Department of Computer Science | University of Illinois at Urbana-Champaign |
| Peter Brune | Department of Computer Science | University of Chicago |
| Sun Young Bu | Department of Mathematics | University of North Carolina |
| Maria-Carme T. Calderer | School of Mathematics | University of Minnesota |
| Alessandro Cembran | Department of Chemistry | University of Minnesota |
| Xianjin Chen | Institute for Mathematics and its Applications | University of Minnesota |
| Ilaria Ciofini | Laboratoire d'Electrochimie et de Chimie Analytique | École Nationale Supérieure de Chimie de Paris |
| Andrew Davies | Department of Physics and Engineering Science | St. Cloud State University |
| Luigi Delle Site | | Max-Planck Institut für Polymerforschung |
| Daniel Dix | Department of Mathematics | University of South Carolina |
| Allison Lee Dzubak | Computational Chemistry Department | University of Minnesota |
| Robert S. Eisenberg | Department of Molecular Biophysics and Physiology | Rush University Medical Center |
| James W. Evans | Department of Mathematics | Iowa State University |
| Christopher Fraser | Department of Computer Science | University of Chicago |
| Amir Haji-Akbari | Department of Chemical Engineering | University of Michigan |
| Jaebeom Han | Department of Chemistry | University of Minnesota |
| Neale Haugen | | St. Cloud State University |
| Mark S. Herman | Institute for Mathematics and its Applications | University of Minnesota |
| Jingfang Huang | Department of Mathematics | University of North Carolina |
| Yunkyong Hyon | Institute for Mathematics and its Applications | University of Minnesota |
| Mark Iwen | Institute for Mathematics and its Applications | University of Minnesota |
| Alexander Izzo | Department of Mathematics and Statistics | Bowling Green State University |
| Srividhya Jeyaraman | Institute for Mathematics and its Applications | University of Minnesota |
| Lijian Jiang | Institute for Mathematics and its Applications | University of Minnesota |
| Robert Krasny | Department of Mathematics | University of Michigan |
| Claude Le Bris | Ecole Nationale des Ponts et Chaussées (ENPC) | CERMICS |
| Chiun-Chang Lee | Department of Mathematics | National Taiwan University |
| Young-Ju Lee | Department of Mathematics | Rutgers University |
| Frédéric Legoll | LAMI | École Nationale des Ponts-et-Chaussées |
| Benedict Leimkuhler | School of Mathematics | University of Edinburgh |
| Tony Lelievre | CERMICS | Ecole Nationale des Ponts et Chaussees |
| Kun Li | | Pennsylvania State University |
| Yongfeng Li | Institute for Mathematics and its Applications | University of Minnesota |
| Russ Lidberg | Department of Physics and Engineering Science | St. Cloud State University |
| Pinsker Lin | | University of Minnesota |
| Tai-Chia Lin | Department of Mathematics | National Taiwan University |
| Chun Liu | Institute for Mathematics and its Applications | University of Minnesota |
| Mitchell Luskin | School of Mathematics | University of Minnesota |
| Vasileios Maroulas | Institute for Mathematics and its Applications | University of Minnesota |
| David A. Micha | Departments of Chemistry and of Physics | University of Florida |
| Kimiya Minoukadeh | CERMICS - ENPC | Ecole Nationale des Ponts et Chaussees |
| Abdul Rehaman Moughal Shahi | Department of Physical Chemistry | Université de Genève |
| Emad Noorizadeh | The Maxwell Institute and School of Mathematics | University of Edinburgh |
| Tom Pandsack | Department of Chemistry | University of Minnesota |
| Apirak Payaka | Department of Chemistry | University of Minnesota |
| Fadil Santosa | Institute for Mathematics and its Applications | University of Minnesota |
| Arnd Scheel | School of Mathematics | University of Minnesota |
| Tsvetanka Sendova | Institute for Mathematics and its Applications | University of Minnesota |
| Yuk Sham | Center for Drug Design | University of Minnesota |
| Robert D. Skeel | Department of Computer Science | Purdue University |
| Adnan Sljoka | Department of Mathematics | York University |
| Berend Smit | Department of Chemical Engineering | University of California, Berkeley |
| Huan Sun | Department of Mathematics | Pennsylvania State University |
| Donald G. Truhlar | Supercomputer Institute and Department of Chemistry | University of Minnesota |
| Erkan Tüzel | Institute for Mathematics and its Applications | University of Minnesota |
| Steven M. Valone | Material Science and Technology Division | Los Alamos National Laboratory |
| Stephen Wiggins | School of Mathematics | University of Bristol |
| Wei Xiong | Institute for Mathematics and its Applications | University of Minnesota |
| Xiang Xu | Department of Computational and Applied Mathematics | Pennsylvania State University |
| Xiao Yi | Department of Ecology, Evolution and Behavior | University of Minnesota |
| Chensong Zhang | Department of Mathematics | Pennsylvania State University |
| Weigang Zhong | Institute for Mathematics and its Applications | University of Minnesota |
| Yan Zhou | Department of Chemistry | University of Minnesota |
