This folder contains LAMMPS simulation scripts to initialise MD simulations of heterogeneous bubble nucleation on cavity surfaces. The folder contains the following files:

in.init	: The initialisation file for the simulation. Loads the molecule positions into LAMMPS and initialises their velocities. Creates a surface cavity specified by a mouth radius and cone angle. Produces a dump file to visualise the simulation and restart file to be used with "in.equil_fix".

in.equil_fix	: Equilibrates the fluid in the simulation with the piston fixed in place. Produces a dump file to visualise the simulation and restart file to be used with "in.equil_damp".

in.equil_damp	: Equilibrates the piston with an applied pressure and additional damping force. Produces a dump file to visualise the simulation and restart file to be used in the measurement folder.

All files can be opened with a standard text editor. 
The "system.data" file and LAMMPS dump files "*.lammpstrj" 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.

