Potential of Mean Force of Short-Chain Surface Adsorption using Non-Uniform Sampling Windows for Optimal Computational Efficiency

IF 1.8 4区工程技术 Q3 POLYMER SCIENCE

Macromolecular Theory and Simulations Pub Date : 2024-01-17 DOI:10.1002/mats.202470001

Naveen Kumar Vasudevan, Dongyang Li, Li Xi

引用次数: 0

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.

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利用非均匀采样窗口优化计算效率的短链表面吸附平均力潜力

封面：聚合物吸附的自由能在一系列窗口中取样--每个窗口用谐波偏置电势对系统进行约束。通过允许采样窗口沿反应坐标变化，可以显著提高这种伞状采样技术的效率。Naveen Kumar Vasudevan、Dongyang Li 和 Li Xi 在文章编号 2300057 中对此进行了报道。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Macromolecular Theory and Simulations 工程技术-高分子科学

CiteScore

3.00

自引率

14.30%

发文量

审稿时长

2 months

期刊介绍： Macromolecular Theory and Simulations is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques.