Input data for "Atomic View of Photosynthetic Metabolite Permeability Pathways and Confinement in Cyanobacterial Carboxysomes"

This is the reduced data behind an upcoming manuscript investigating metabolite permeability across synthetic caboxysome shells. The data is taken directly from the directory structure that contains both the simulation and analysis, with excluded trajectory files and intermediate products to fit within the zenodo upload limit.The tar command used to generate the tarball carboxysome.tar.gz containing the all-atom MD input: tar --exclude="*rep*" --exclude="*dcd" --exclude="*xtc" --exclude="*BAK" --exclude="*#" --exclude="*old" --exclude="*ppm" --exclude="*tga" --exclude="*png" --exclude="*mp4" --exclude="*core*" --exclude="*Benchmarks*" --exclude="*mpg" --exclude="*BMCHex*" --exclude="*out" --exclude="*svg" --exclude="*vmd" -zcvf carboxysome.tar.gz Carboxysome The tar command used to generate the tarball crowdedbmc.tar.gz containing the Atomic Resolution Brownian Dynamics (ARBD) input: tar --exclude="*dcd" --exclude="testvolmap" -zcvf crowdedbmc.tar.gz crowdedbmc本数据集为即将发表的、研究合成羧酶体（caboxysome）外壳代谢物渗透性的手稿配套的精简数据集。本数据集直接取自包含模拟与分析流程的完整目录结构，为适配Zenodo平台的上传容量限制，已剔除轨迹文件与中间产物文件。 用于生成包含全原子分子动力学（all-atom Molecular Dynamics, MD）输入文件的压缩包carboxysome.tar.gz的tar命令如下： tar --exclude="*rep*" --exclude="*dcd" --exclude="*xtc" --exclude="*BAK" --exclude="*#" --exclude="*old" --exclude="*ppm" --exclude="*tga" --exclude="*png" --exclude="*mp4" --exclude="*core*" --exclude="*Benchmarks*" --exclude="*mpg" --exclude="*BMCHex*" --exclude="*out" --exclude="*svg" --exclude="*vmd" -zcvf carboxysome.tar.gz Carboxysome 用于生成包含原子分辨布朗动力学（Atomic Resolution Brownian Dynamics, ARBD）输入文件的压缩包crowdedbmc.tar.gz的tar命令如下： tar --exclude="*dcd" --exclude="testvolmap" -zcvf crowdedbmc.tar.gz crowdedbmc