no code implementations • 4 Feb 2021 • Joseph F. Rudzinski, Sebastian Kloth, Svenja Wörner, Tamisra Pal, Kurt Kremer, Tristan Bereau, Michael Vogel
We systematically compare five CG models: a model largely parametrized from experimental thermodynamic observables; a refinement of this model to increase its structural accuracy; and three models that reproduce a given set of structural distribution functions by construction, with varying intramolecular parametrizations and reference temperatures.
Soft Condensed Matter
1 code implementation • 22 Dec 2019 • Yasemin Bozkurt Varolgunes, Tristan Bereau, Joseph F. Rudzinski
While variational autoencoders ensure continuity of the embedding by assuming a unimodal Gaussian prior, this is at odds with the multi-basin free-energy landscapes that typically arise from the identification of meaningful collective variables.
no code implementations • 16 Aug 2018 • Tristan Bereau, Joseph F. Rudzinski
Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force.
Soft Condensed Matter Chemical Physics Computational Physics