Estimating Accuracy in Classical Molecular Simulation

Friday, July 27, 2007 - 9:55am - 10:15am
EE/CS 3-180
Stephen Bond (University of Illinois at Urbana-Champaign)
In classical molecular dynamics, the accuracy of numerical methods
should be measured with respect to statistical averages, due to the
lack of a meaningful exact trajectory. In this talk I will survey
some results from backward error analysis and show how (under
certain assumptions) these results can be applied to compute
estimates of the error in averages from molecular dynamics
simulations. Results from several test problems will be explored
including examples from constant temperature molecular dynamics
using a Nosé thermostat.