2012 Summer School on Molecular and Multiscale Simulation

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2012 Summer School on Molecular and Multiscale Simulation

Agenda

All activities will be held at the NCSA Building, 1205 W. Clark St., Urbana, Illinois, unless otherwise noted.

Note: Participants must provide their own laptops. Wireless access is available at the NCSA Building; participants will receive a login/password when they check in for the workshop.

Monday, June 18

8:00 a.m.
Registration and informal discussions with faculty and students and introduction to the Summer School on Multiscale Simulation
Richard Braatz
9:00 a.m.
Keynote 1: Quantum Monte Carlo Simulation (PDF)
Lucas Wagner and David Ceperley
10:00 a.m.
Discussions with faculty and students
10:30 a.m.
Quantum Monte Carlo Software (QWalk) (PDF), including validation
Lucas Wagner and David Ceperley
11:30 a.m.
Discussions with faculty and students
Noon
Lunch (will be provided)
1:00 p.m.
Computer laboratory with graduate student support
Lucas Wagner and David Ceperley
3:30 p.m.
Discussions with faculty and students
4:00 p.m.
Open computer laboratory
5:00 p.m.
Dinner (on your own)

Tuesday, June 19

8:00 a.m.
Informal discussions with faculty and students
9:00 a.m.
Keynote 2: Molecular Dynamics (PDF)
Emad Tajkhorshid
10:00 a.m.
Discussions with faculty and students
10:30 a.m.
Molecular Dynamics Software (NAMD), including validation
Emad Tajkhorshid
11:30 a.m.
Discussions with faculty and students
Noon
Lunch (will be provided)
1:00 p.m.
Computer laboratory with graduate student support
Emad Tajkhorshid
3:30 p.m.
Discussions with faculty and students
4:00 p.m.
Open computer laboratory
5:00 p.m.
Dinner (on your own)

Wednesday, June 20

8:00 a.m.
Informal discussions with faculty and students
9:00 a.m.
Keynote 3: Coarse-grained and Multiscale Modeling of Biological Systems (PDF)
Emad Tajkhorshid
10:00 a.m.
Discussions with faculty and students
10:30 a.m.
Coarse-grained / Multiscale Simulation Software (NAMD), including validation
Emad Tajkhorshid
11:30 a.m.
Discussions with faculty and students
Noon
Lunch (will be provided)
1:00 p.m.
Computer laboratory with graduate student support
Emad Tajkhorshid
3:30 p.m.
Discussions with faculty and students
4:00 p.m.
Open computer laboratory
5:00 p.m.
Dinner (on your own)

Thursday, June 21

8:00 a.m.
Informal discussions with faculty and students
9:00 a.m.
Keynote 4: Coarse-grained Simulation of Ion Channels (PDF)
Umberto Ravaioli
10:00 a.m.
Discussions with faculty and students
10:30 a.m.
Multiscale Simulation Software (BioMoca) (PDF), including validation
Umberto Ravaioli
11:30 a.m.
Discussions with faculty and students
Noon
Lunch (will be provided)
1:00 p.m.
Computer laboratory with graduate student support
Umberto Ravaioli
3:30 p.m.
Discussions with faculty and students
4:00 p.m.
Open computer laboratory
5:00 p.m.
Dinner (on your own)

Friday, June 22

8:00 a.m.
Informal discussions with faculty and students
9:00 a.m.
Keynote 5: An Overview of Multiscale Simulation Algorithms: Guidelines and Pitfalls to Avoid (PDF)
Richard D. Braatz and Richard C. Alkire
10:00 a.m.
Discussions with faculty and students
10:30 a.m.
Computer laboratory with graduate student support
11:30 a.m.
Discussions with faculty and students
Noon
Lunch (will be provided)
1:00 p.m.
Keynote 6: Multiscale Simulation: A Demonstration Example (PDF)
Robert Mashl, Eric Jakobsson, and See-Wing Chiu
3:30 p.m.
Discussions with faculty and students
4:00 p.m.
Closing