A quick tutorial of DeePMD for course GEO421.
The aim of this goal is to quickly learn how to use DeePMD-kit to train a machine learning potential and run molecular dynamics for water.
This tutorial is composed of two parts:
- Train a machine learning potential for water
- Run molecular dynamics for water
To do the tasks in this tutorial, clone this repo on della:
git clone https://github.com/Yi-FanLi/GEO421-DPTutorial.git
If you have already cloned this repo, please update it:
cd GEO421-DPTutorial
git pull
Follow the instructions in train
first, and then md
to complete the tutorial.