简介

GCNFF 是一个基于图卷积方法构造的分子动力学软件,请访问gcnff.com获取更多信息！ GCNFF is a molecular dynamics (MD) force field based on the graph convolutional network (GCN) method, which realizes the transfer of high-precision first-principles methods to molecular dynamics by the LAMMPS.

安装Python环境

Python

推荐您使用anaconda

安装程序

python setup.py install

使用程序

gcnff get_graph ./examples/train/input.json

gcnff divide_set ./examples/train/input.json

gcnff init_train ./examples/train/input.json

gcnff final_train ./examples/train/input.json

gcnff model_test ./examples/train/input.json

gcnff get_potential ./examples/train/input.json