This corresponds to a small Ab Initio Molecular Dynamics tutorial that I give to the ATOSIM and RFCT students in M2. This tutorial uses CPMD to perform the dynamics.
For now, you can just download the tutorial document as a PDF file, as well as the input files as a Zip archive.
Here are also the output files, by topic:

• H₂
• H₂O . The code needed to perform the fourier transform is available on the CPMD webpage, in the contrib directory.
• H₂O Isolated
• NH₃
• Si₂
• Si₈ . To compute the g(r) function, I usually use VMD. However, you can also use this simple code: gofr.f90. It has one major drawback: it does not apply periodic boundaries.

For all the exercises, I have deleted the RESTART.1 files. I also put the different parts in different directories usually called: optwfn, optgeom, MD1, MD2, ...
I am also giving a lecture on Molecular Dynamics. Here is the color PDF version in english, as well as a (slightly outdated) french version. If you want to print it, I advice you to use these versions: english or french.

Last update: 11/2009 by PFL.