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, as well as all GNN-based CG lipid force fields 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.