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> cd > nano .bashrc module load new gcc/4.8.2 python/2.7.12 # include this line in the file > . .bashrc
To visualize an xyz file:
> ipython In : from ase.io import read In : from ase.visualize import view In : s=read("file.xyz") In : view(s)
At this point you can rotate the structure, select an atom, then two (you get the distance) or three (you get the angle)…
In the repository you will find the program “md.py” and the geometry file “fcc.xyz” The program md.py can perform a MD simulation for a system of Ar atoms interacting via Lennard-Jones potential.
Executing the command
the program will ask you to provide