This folder contains scripts to generate MD simulation domains for heterogeneous bubble nucleation simulations on cavity surfaces. The folder contains the following files:

generate.sh	: Shell script to generate "system.data" file

makeData.cpp	: Script to generate Packmol input files.

makeData2.cpp	: Script to read in Packmol outputs and generate "system.data" simulation domain.

packmol	: Software for generating random packing of molecules.

unitCell.dat	: unit cell of fluid molecules to be input into Packmol.

All files can be opened with a standard text editor. 
The "system.data" file can be visualised using software such as VMD or Ovito.
All LAMMPS scripts produce restart files to save the simulation state and initialise the next stage of the simulation.

