Research Computing Users Group Forum
January 29, 2014 at 3:00PM
Advanced Visualization Center in CMC 147
(formerly PHY aditorium building)
The first meeting of the Research Computing Users Forum for Spring 2014 will be held January 29th, 2014 at 3:00pm.
The meetings for the rest of the semester will be held on Wednesdays. The January meeting will feature a presentation by Dr. David Rogers from the Chemistry Department. Everyone that uses CIRCE is encouraged to attend and invite anyone with an interest along!
"Simulating at the Molecular/Continuum Interface"
Gaining physical insight often requires simplifying a problem to its essential details. This talk presents an example, computing the interaction between a viral coat protein and a membrane surface, using both atomistic and continuum electrostatic models. Next, it dives into the details of how the calculation was coded using NAMD2 and FEniCS, assuming the audience has knowledge of shell scripting and python. Finally, I'll conclude with some thoughts on extending multiphysics models using queues from modern high-level language compilers.
Dr. David Rogers, Assistant Professor of Chemistry, leads a group of researchers that develop predictive models for
new physics and chemistry that appear when moving up from the atomic to the nano and micro-scale. To support this goal,
they are developing the thermodynamics of far-from equilibrium systems, building functional data structures for
supercomputing and applying Bayesian inference to mine simulation data. In particular, recent discoveries in
nonequilibrium statistical mechanics have centered around the microscopic origins of the second law of thermodynamics.
Dr. Rogers and his group are investigating these microscopic processes through simulations
on nanoscale energy conversion
devices. They are also building models for determining the energy required for moving a molecule to any point in
solution that will greatly simplify the process of designing better devices using molecular information. Work in these
topics builds on recent advances in fundamental computer science, applied statistics, and nonequilibrium physics and
chemistry. As a new member of the faculty at USF, Dr. Rogers' team will be able to take advantage of the services
provided by USF Research Computing, which supports these efforts by making available high-performance computing systems.
Together, new developments in these fields will allow unprecedented access to electron- through device-level simulations
and analysis for materials design grounded in fundamental physics.
You can find his research here.
Future Meeting Dates
February 26, 2014
March 26, 2014
April 23, 2014
Visit Research Computing's website for more information.