1201 Equivalence between Atomic and Continuum Structures

Romesh Batra, Virginia Polytechnic Institute and State University
The objective of the symposium is to use results of molecular mechanics/dynamics simulations to find continuum structure's topology and thermo-mechanical properties that are energetically equivalent to the atomic level structures. It includes deducing coarse-grained models as an intermediate step. Modifications of the velocity-verlet algorithm for speeding up the time-integration of equations of motion are most welcomed.