Ethane to Methanol Molecule Files
=================================
Files necessary to build starting configurations using the
[fftool.py](http://www.github.com/agiliopadua/fftool) utility and
[Packmol](http://www.ime.unicamp.br/~martinez/packmol/), for example:
fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50
packmol < pack.in
fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50 -l -a
The resulting `in.lmp` files have to be modified to introduce the free
energy route.