 |
Center for Nonlinear Studies |
Molecular dynamics (MD) provides a numerical means to compute finite temperature properties of atomistic systems, such as reaction rates. For larger systems with properties dependent on the physics at various length scales, molecular dynamics may become too computationally expensive to employ. Multiscale methods are a class of methods that seek to overcome this computational hurdle while maintaining the accuracy afforded by MD simulations. One such spatial multiscale technique is coarse-grained molecular dynamics (CGMD). In CGMD, the reduction of the computational cost follows from the definition of an effective Hamiltonian that is a function of a subset of all the degrees of freedom of the system. We examine how such a coarsening affects the computation of transition rates in the context of classical transition state theory (TST) and dynamical corrections to the TST rate.