01.12.21 - Nico van der Vegt "An approach to modelling coarse grain dynamics at equilibrium"

An approach to modelling coarse grain dynamics at equilibrium

Classical molecular dynamics simulations with Hamiltonians representing atomic-scale systems rely on the mechanism of Born-Oppenheimer (BO) time scale separation. Although considerable progress has been made in the systematic parameterization of coarse-grain Hamiltonians for biomolecular and soft matter systems, the BO assumption often remains unchallenged, despite the fact that its applicability is usually unsubstantiated and questionable at virtually any applied coarse-grain level. In my talk, I will present an approach for deriving isotropic (i.e. configuration-independent) friction kernels for generalized Langevin dynamics models of soft matter. In contrast to approaches where Markovian assumptions and the use of constraints can be justified, I will discuss an approach where, based on unconstrained fine-grained molecular dynamics trajectories, the friction kernel is evaluated from the orthogonal dynamics defined in conjunction with a Mori projection. If time permits, I will discuss some examples in which memory effects are essential for representing molecular dynamics on time scales of the memory kernel and beyond.

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