Timescales for convergence in all-atom molecular dynamics simulations of hydrated amorphous xylan.
Sign Up to like & getrecommendations! Published in 2022 at "Carbohydrate polymers"
DOI: 10.1016/j.carbpol.2022.119263
Abstract: Atomistic molecular dynamics simulation is an important complement to experimental techniques for investigating properties of hydrated carbohydrate polymers at the molecular scale. A critical problem is to determine whether or not a simulation has converged… read more here.
Keywords: timescales convergence; simulations hydrated; dynamics simulations; molecular dynamics ... See more keywords
Understanding the Temperature Dependence and Finite Size Effects in Ab Initio MD Simulations of the Hydrated Electron.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00335
Abstract: The hydrated electron is of interest to both theorists and experimentalists as a paradigm solution-phase quantum system. Although the bulk of the theoretical work studying the hydrated electron is based on mixed quantum/classical (MQC) methods,… read more here.
Keywords: simulations hydrated; chemistry; temperature; initio simulations ... See more keywords