Data for: "CHQuant: A Protocol For Quantifying Conformational Sampling with Convex Hulls"
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资源简介：
This repository contains data and additional figures to accompany the currently unpublished paper: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.
创建时间：
2025-07-04
