| Time: | October 10, 2025, 9:00 a.m. – 9:45 a.m. |
|---|---|
| Lecturer: | Dr. Nico van der Vegt, Technical University of Darmstadt, Germany |
| Venue: | ICP Seminarraum 1.079 Allmandring 3 70569 Vaihingen |
| Download as iCal: |
|
Inverse coarse-graining for parameterizing colored-noise thermostats in soft matter simulations
Bottom-up methods for molecular coarse-graining typically overestimate the dynamic properties of the models they generate. This effect speeds up the equilibration of structural and thermodynamic properties in complex soft matter systems, but it can also distort the timescales of dynamic modes in an uncontrolled manner. In my talk, I will present recent advances in developing bottom-up coarse-grained models with more realistic dynamics. The key idea is to employ a colored-noise thermostat, with its memory kernel parameterized using a newly developed inverse coarse-graining method.