For our computer experiments, we are going to use the CP2K software. CP2K is under active development and some exercises require a recent CP2K version.
cp2k.sopt -h # get version and revision number of your cp2k executable
CP2K does not have a graphical user interface, instead we use input files to tell CP2K what to do.
Our input files have the file extension
cp2k.sopt -i H2O-32.inp # run cp2k, writing output to screen cp2k.sopt -i H2O-32.inp -o H2O-32.out # run cp2k, writing output to file H2O-32.out cp2k.sopt -i H2O-32.inp -o H2O-32.out & # as before, but run in background
If it runs in background use the following command:
killall -9 cp2k.sopt
CP2K creates several new files in the folder, most of which contain information on previous steps of the calculation (allowing e.g. to restart the calculation after a crash) and are not relevant at the moment. We are interested in the file H2O-32-pos-1.xyz, which contains the atomic positions during the steps of the Molecular Dynamics. Visualize the MD trajectory with VMD.
Representations…. And change
Drawing Methodto CPK.
Now it's a right moment to 'play' a little bit with the input file. You can try the following things: