Coarse-graining Langevin dynamics using reduced-order techniques

Highlights: • A systematic approach for coarse-graining the Langevin dynamics models. • The coarse-graining procedure is formulated as an reduced-order problem. • The identification of the Krylov subspaces to guarantees the correct statistics. • Implementation of a Block Lanczos algorithm. -- Abstract: This paper considers the reduction of the Langevin equation arising from bio-molecular models. To facilitate the construction and implementation of the reduced models, the problem is formulated as a reduced-order modeling problem. The reduced models can then be directly obtained from a Galerkin projection to appropriately defined Krylov subspaces. The equivalence to a moment-matching procedure, previously implemented in [32], is proved. A particular emphasis is placed on the reduction of the stochastic noise, which is absent in many order-reduction problems. In particular, for order less than six we can show the reduced model obtained from the subspace projection automatically satisfies the fluctuation-dissipation theorem. Details for the implementations, including a bi-orthogonalization procedure and the minimization of the number of matrix multiplications, will be discussed as well.