Subsections

• Velocity Verlet MD for 2D Lennard-Jones system
• Trajectory Analysis and Diffusion Coefficient

Fortran Code

Axiom:

Any useful code implementing a correct algorithm has at least one error.

Corollary 1:

A useful code without errors implements an incorrect algorithm.

Corollary 2:

A code without errors implementing a correct algorithm is not useful.

Note:

The presence of errors in your code does not guarantee its usefulness or correctness of the algorithm.

Attributed to M. R. Shura-Bura

Velocity Verlet MD for 2D Lennard-Jones system

Fortran code Example 7 
Code.

The following figure illustrates results for the energy obtained with the above presented MD code with $\delta t = 0.01$

Trajectory Analysis and Diffusion Coefficient

Fortran code Example 8 
Code.

The following figure illustrates results for the diffusion coefficient at different temperatures, obtained with the above presented MD code (Example 7)with $\delta t = 0.01$