Research data supporting: "A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields"

This repository contains the data used in the paper of Capelli <em>et al. </em>"A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields", published on Journal of Physical Chemistry B (DOI: 0.1021/acs.jpcb.1c02503).<br> <br> The archive traj_processed.tar.gz contains the trajectories converted in xyz format with the dimensions of the box. The archive trajectories_xtc.tar.gz contains the raw trajectories (of the membranes without solvent) in gromacs xtc format with a .tpr binary file. <br>本仓库包含Capelli等人发表于《物理化学B杂志》（Journal of Physical Chemistry B，DOI: 0.1021/acs.jpcb.1c02503）的论文《用于比较和分类脂质力场的数据驱动降维方法》中所使用的数据集。<br><br>压缩包traj_processed.tar.gz 内含已转换为XYZ格式并附带模拟盒子维度信息的轨迹文件。<br>压缩包trajectories_xtc.tar.gz 则包含不含溶剂的膜体系原始轨迹，采用GROMACS XTC格式存储，并附带.tpr二进制文件。