Repository Overview

This repository contains modified source codes and practical examples for MD accounting for NQEs under a grand canonical constant potential condition. It is organized into three main folders:

Directory Structure

1. deepmd-kit/source

• Contains the source code of DeePMD-kit with custom modifications.

2. lammps-stable_2Aug2023_update2/src

• Holds the modified source code of LAMMPS (based on the stable version from 2 Aug 2023 plus updates).

3. examples

• Provides working examples for different types of simulations, including input files, force fields, and starting structures. Refer to tutorial.md for more information.
• Currently, three types of simulations are included:
  • TP-Classical MD
  • TP-PIMD
  • TP-RPMD