Lennard-Jones Simulation For Argon
The code uses a velocity verlet algorithim in order to simulate the time evolution of Argon particles confined to a box using periodic boundary conditions and minimum image convention.
It will produce outputs consisting of: 1.) A plot of the kinetic, potential and total energy of the system 2.) A plot of the mean squared displacement of the particles 3.) A plot of the radial distribution function 4.) A file used to visualise the system in Visual Molecular Dynamics (VMD) 5.) 4 seperate files containing the raw data for the RDF, MSD, VMD and energy plot
In order to run the code you will require 6 entries into the bash terminal (not including python3) with the usage: python3 LJArgon.py
An example of what would be required in the bash terminal would be: python3 LJArgon.py parameters.txt vmd.xyz rdf_data.txt msd_data.txt energy_data.txt
You can edit the parameters of the simulation by editing the "parameters.txt" file, I recommend for the three phases of Argon the following temperatures and densities:
SOLID: T = 0.1 rho = 1.0 natoms = 108 LJ cut off distance = 2.5
LIQUID: T = 1.2 rho = 0.67 natoms = 80 LJ cut off distance = 3.0
GAS: T = 1.8 rho = 0.23 natoms = 80 LJ cut off distance = 3.0
All units in the MD simulation are in reduced units.
The other simulation parameters (excluding T and rho) consist of:
no. of particles, no. of simulation steps, timestep,
LJ cutoff distance, nth timestep, number of histogram bins
which are free to choose as you wish.
Authors: T.E.Bruggi and C.B.Abbott