Journal article
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency
Abstract
Front Cover: Free energy of polymer adsorption is sampled in a series of windows – each constrains the system with a harmonic bias potential. Efficiency of this umbrella sampling technique can be significantly improved by allowing the sampling windows to vary along the reaction coordinate. This is reported by Naveen Kumar Vasudevan, Dongyang Li, and Li Xi in article number 2300057.
Authors
Vasudevan NK; Li D; Xi L
Journal
Macromolecular Theory and Simulations, Vol. 33, No. 1,
Publisher
Wiley
Publication Date
January 2024
DOI
10.1002/mats.202470001
ISSN
1022-1344