Methane and Water Molecule Files

Files necessary to build starting configurations using the fftool.py utility and Packmol, for example:

fftool.py 1 methane.zmat 360 spce.zmat -r 50

packmol < pack.in

fftool.py 1 methane.zmat 360 spce.zmat -r 50 -l -a

The resulting in.lmp files have to be modified to introduce the free energy route.