Gene Golub Symposium
Accuracy of Molecular Dynamics Simulation
Stephen Bond, University of Illinois at Urbana-Champaign
In the context of molecular dynamics, accuracy and efficiency of a numerical method should be measured with respect to statistical averages, rather than deviations from an “exact trajectory”. In this talk, I will survey some results from backward error analysis for geometric integrators and show how (under certain assumptions) these results can be applied to the estimation of error in averages from molecular dynamics simulations.
