Simulation Input Data for "Atomic Origins of Biomass Recalcitrance in Organic Solvents"

This is the reduced data behind an upcoming manuscript investigating lignocellulosic interactions in plant secondary wall, when exposed to different organic solvent pretreatment. 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 this tarball was: <pre><code class="language-bash">tar -zcvf lignincelluloseindustrialsolvent.tar.gz --exclude="*BAK" --exclude="*#" --exclude="*xtc" --exclude="*gro" --exclude="*log" --exclude="*[0-9].out" --exclude="*npz" --exclude="*pkl" --exclude="*npy" --exclude="*png" --exclude="*bmim*" --exclude="*old" --exclude="*dcd" --exclude="*tmp" --exclude="*xst" --exclude="*edr" --exclude="*txt" --exclude="*state_prev.cpt" --exclude="*ppm" --exclude="Simulations" FaceDifferences</code></pre> Within the FaceDifferences directory, there are 2 primary subdirectories: <strong>Build </strong>contains the scripts and files to build the individual lignin cellulose in organic solvent molecular systems. <strong>NewSolventSimulations</strong> contains the all-atom MD simulation inputs and the analysis scripts (subdirectory <strong>Analysis</strong>)本数据集为即将刊出的手稿配套的精简数据，该手稿聚焦植物次生壁中木质纤维素在不同有机溶剂预处理条件下的相互作用。数据直接取自包含模拟与分析工作流的完整目录结构，为适配Zenodo平台的上传限额，已排除轨迹文件与各类中间产物。用于生成本压缩包的tar命令如下：<pre><code class="language-bash">tar -zcvf lignincelluloseindustrialsolvent.tar.gz --exclude="*BAK" --exclude="*#" --exclude="*xtc" --exclude="*gro" --exclude="*log" --exclude="*[0-9].out" --exclude="*npz" --exclude="*pkl" --exclude="*npy" --exclude="*png" --exclude="*bmim*" --exclude="*old" --exclude="*dcd" --exclude="*tmp" --exclude="*xst" --exclude="*edr" --exclude="*txt" --exclude="*state_prev.cpt" --exclude="*ppm" --exclude="Simulations" FaceDifferences</code></pre> 在FaceDifferences目录下，设有2个主要子目录：<strong>Build</strong>目录存储用于构建有机溶剂体系下单体木质素-纤维素分子系统的脚本与相关文件；<strong>NewSolventSimulations</strong>目录存储全原子分子动力学（Molecular Dynamics, MD）模拟输入文件，其下的子目录<strong>Analysis</strong>则存放配套的分析脚本。