Installation

To install DL_POLY Quantum, follow the steps below:

Step 1: Clone the Source Code

Clone the DL_POLY Quantum 2.1 source code from the GitHub repository:

$ git clone https://github.com/dlpolyquantum/dlpoly_quantum.git

Step 2: Navigate to the Source Directory

Once the package has been downloaded, navigate to the directory containing the source codes:

$ cd dlpoly_quantum/source

Step 3: Compile the Executable

Compile the DL_POLY Quantum executable using the make command:

$ make dlpoly

Step 4: Verify the Executable

If the compilation is successful, the DL_POLY.X executable will be generated in the execute directory. To verify, run:

$ ls ../execute/DL_POLY.X

Usage

After completing the installation, you can use DL_POLY.X to perform PI as well as Classical MD simulations.