Development of Coarse-Grained Lipid Force Fields Based on a Graph Neural Network

Here is the supplementary data for the manuscript "Development of Coarse-Grained Lipid Force Fields Based on a Graph Neural Network" by Liao et al. The supplementary data includes input files for training and CG simulations, GNN-based CG lipid force fields, mapping script, and initial configuration files of simulations mentioned in the manuscript.

Usage: These input files are readily compatible with TorchMD-Net (https://github.com/torchmd/torchmd-net) and TorchMD (https://github.com/torchmd/torchmd), and the GNN-based force fields can be loaded into TorchMD-Net.  For more information on the input files, please refer to the respective GitHub repositories.

本数据集为廖等人（Liao et al.）所著论文"基于图神经网络（Graph Neural Network，GNN）的粗粒度脂质力场开发"的补充数据。该补充数据集包含论文中提及的训练与粗粒度（Coarse-Grained，CG）模拟所需的输入文件、基于图神经网络的粗粒度脂质力场、映射脚本，以及模拟初始配置文件。使用说明：本数据集的输入文件可直接兼容TorchMD-Net（https://github.com/torchmd/torchmd-net）与TorchMD（https://github.com/torchmd/torchmd），且基于图神经网络的力场可加载至TorchMD-Net中。如需了解输入文件的更多细节，请参阅对应的GitHub仓库文档。