Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 51: Modeling and Simulation of Soft Matter II (joint session CPP/DY)

CPP 51.2: Vortrag

Donnerstag, 4. April 2019, 10:00–10:15, H13

Accurate structure-based coarse-graining leads to consistent barrier-crossing dynamics — •Tristan Bereau and Joseph F. Rudzinski — MPI for Polymer Research, Mainz

Structure-based coarse-graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force. Unfortunately, common strategies are inherently limited by the molecular-mechanics force field employed. Here we extend the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately sample the conformational ensemble of a classical system in equilibrium. In analogy to describing different electronic configurations, a surface-hopping scheme couples distinct conformational basins beyond the additivity of the Hamiltonian. The incorporation of more surfaces leads systematically toward improved cross-correlations. The resulting models naturally achieve consistent long-time dynamics for systems governed by barrier-crossing events. [Bereau and Rudzinski, arXiv:1808.05644]