Data for: "CHQuant: A Protocol For Quantifying Conformational Sampling with Convex Hulls"

This repository contains data and additional figures to accompany the currently unpublished paper: "CHQuant: A Protocol For Quantifying Conformational Sampling with Convex Hulls" J. J. K. Chung, B. K. Isamura, P. L. A. Popelier. The paper proposes a method for quantifying conformational space coverage of molecular dynamics trajectories using convex hull volumes. This repository contains the associated data, including: • Convex hull volumes • Molecular dynamics trajectories • Input geometries for molecular dynamics simulations • High-resolution figures The code used to generate these results can be found on https://github.com/popelier-group/CHQuant.本仓库包含用于配套当前未发表论文的数据集与补充图表： “CHQuant：基于凸包(Convex Hull)的构象采样(Conformational Sampling)量化方案” J. J. K. Chung、B. K. Isamura、P. L. A. Popelier 该论文提出了一种基于凸包体积量化分子动力学(Molecular Dynamics)轨迹构象空间覆盖率的方法。本仓库包含相关数据集，具体包括： • 凸包体积 • 分子动力学轨迹 • 分子动力学模拟的输入几何构型 • 高分辨率图表 用于生成上述结果的代码可在 https://github.com/popelier-group/CHQuant 处获取。