Molecular-Dynamics-Simulator

Molecular dynamics simulator implemented using the Verlet Algorithm.

Currently has the Lennard Jones potential and a elastic monopole pair potential (equivalent to electrostatic monopole) implemented. This program outputs the following files for each run:

• Outputs particle positions to a positions.xyz file, which can be viewed using a software like OVITO.
• Outputs potential, kinetic and total energy per timestep in a different file called energy.txt.

Output files are timestamped with datetime for easier identification between runs.

Usage

To compile the program run make in the repository's directory

make

This will generate a simulator binary file which can then ran using

./simulator <settings file>

The settings file contains the simulation parameters and potential to be used alongside it's parameters. Check the example settings files in the repository for the Lennard-Jones and Elastic Monopole potentials.

Example of Lennard-Jones Gas simulation:

• Simulated 108 particles;
• xyz file output viewed in ovito.

I won't be improving this simulator any further (for now at least), but here are some features that could be implemented:

• More potentials
• Particle charge (multipole momentum for elastic multipole potential);
• Particle rotation (important for potentials that depend on angle between two particle directions);
• A thermostat;
• Parallelization of the code to improve performance;