9309883 Rabitz We propose a highly parallelizable molecular dynamics (MD) approach for the study of the long time dynamics of condensed phase systems. We intend to apply our method to protein dynamics, where the long time behavior is of great interest, and the proposed methods can be used to their full advantage. The method constrains high frequency motions of the fully coupled system, thus greatly reducing the dimensionality of the problem while simultaneously permitting the use of a very large integration time step. The approach is to use a periodically updated subspace of the low frequency real and imaginary normal modes of the system as a reduced basis for numerical integration of the dynamics.
