Skip to content

ethashamahmed/molecular-dynamics-LJ

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

4 Commits
 
 
 
 
 
 
 
 
 
 

Repository files navigation

#######################################################################

Ethasham Ahmed, December 2016

This is a simple molecular dynamics program that

simulates the collison of two clusters.

Argon has been chosen arbitrarily as the particle

within the clusters.

The program uses Lennard Jones potential.

Velocity verlet algorithm is used to solve newtons

equation of motion

Equipartition theorem is used to calculate temperature

Spatial dimentions (DIM) is set to 3 by default

Time step (dt) is set to 1.7e-4 by default

Within the code, calculations are done in reduced units

which means mass, sigma and epsiolon are 1

However, by the end of the code, all values are

converted back to SI units.

Initial positions of the particles are determined

from two input files

The program writes to a .xyz file every 10 steps by defult.

#######################################################################