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Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange
Sebastian Falkner, Alessandro Coretti, Christoph Dellago
The computer simulation of many molecular processes is complicated by long time scales caused by rare transitions between long-lived states. Here, we propose a new approach to simu…
Learning Mappings between Equilibrium States of Liquid Systems Using Normalizing Flows
Alessandro Coretti, Sebastian Falkner, Phillip Geissler +1
Generative models are a promising tool to address the sampling problem in multi-body and condensed-matter systems in the framework of statistical mechanics. In this work, we show t…
Conditioning Normalizing Flows for Rare Event Sampling
Sebastian Falkner, Alessandro Coretti, Salvatore Romano +2
Understanding the dynamics of complex molecular processes is often linked to the study of infrequent transitions between long-lived stable states. The standard approach to the samp…
Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations
Marcin Mińkowski, Kerstin Hummer, Christoph Dellago
Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride (PbTe) and…
Crystallization and flow in active patch systems
Jaffar Hasnain, Georg Menzl, Swetlana Jungblut +1
Based upon recent experiments in which Janus particles are made into active swimmers by illuminating them with laser light, we explore the effect of applying a light pattern on the…
Phase Transition and Interpore Correlations of Water in Nanopore Membranes
Georg Menzl, Jürgen Köfinger, Christoph Dellago
Using computer simulations, we study a membrane of parallel narrow pores filled with one-dimensional wires of hydrogen-bonded water molecules. We show that such a membrane is equiv…