|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Uncertainty Quantification, Model Validation, and Stochastic Predictions
||Accuracy of Kinetics in Coarse-Grained Molecular Dynamics
||Andrew Binder, Mitchell Luskin, Arthur F. Voter, Danny Perez
|On-Site Speaker (Planned)
Multiscale methods that allow for a significant reduction of the number of dynamical degrees of freedom compared to conventional molecular dynamics are in principle ideally suited to simulate the long time dynamics of large systems. It is therefore important to assess the accuracy with which these methods reproduce long-time evolution. In this work, we quantify the error induced in Harmonic Transition State Theory (HTST) rates by the coarse-graining process. We apply our analysis to the Coarse-Grained Molecular Dynamics (CGMD) formalism of Rudd and Broughton. We provide both lower and upper bounds on the error on the HTST rates in terms of spectral characteristics of the atomistic and coarse-grained Hamiltonians and of the elastic response of the system. We identify and physically interpret the sources of error and present guidelines to determine the appropriate level of coarse-graining.
||Planned: A print-only volume