
This example is a bit more complicated than the previous ones. It shows how
most of the computations and anaysis can be automated. The computations use the
charmm force field. The parameters have been published in:

J. Chem. Theory Comput., Vol. 3, No. 3. (8 May 2007), pp. 1120-1133.

This is the workflow, applied to alkane_2 (ethane):

bin/run_static.sh alkane_2
bin/analyse_static.py alkane_2
bin/run_md.sh alkane_2
bin/analyse_md.sh alkane_2

It is instructive to modify the scripts, to plot the output and to compare the
output with experimental data. Have fun.
