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e04545e26d80lammm-master-deprecated

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			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.