title: Computation of the memory functions in the generalized Langevin models for collective dynamics of macromolecules.
abstract: We present a numerical method to approximate the memory functions in the generalized Langevin models for the collective dynamics of macromolecules. We first derive the exact expressions of the memory functions, obtained from projection to subspaces that correspond to the selection of coarse-grain variables. In particular, the memory functions are expressed in the forms of matrix functions, which will then be approximated by Krylov-subspace methods. It will also be demonstrated that the random noise can be approximated under the same framework, and the second fluctuation-dissipation theorem is automatically satisfied. The accuracy of the method is examined through several numerical examples.
authors.affiliation: Center for System Biology, Department of Mathematics, Soochow University, Suzhou 215006, China.
authors.forename: Minxin
authors.initials: M
authors.lastname: Chen
authors.affiliation: Department of Mathematics, Pennsylvania State University, University Park, Pennsylvania 16802, USA.
authors.forename: Xiantao
authors.initials: X
authors.lastname: Li
authors.affiliation: Department of Mathematics, Pennsylvania State University, University Park, Pennsylvania 16802, USA.
authors.forename: Chun
authors.initials: C
authors.lastname: Liu
mesh_terms: D046911:Macromolecular Substances / Q000737:chemistry*; D056004:Molecular Dynamics Simulation
chemical_list: D046911:Macromolecular Substances