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

in.ramp	: Heats the fluid from the temperature specified in "Tl.txt" to the temperature in "Th.txt". Produces a dump file to visualise the simulation and restart file to be used with "in.meas".

in.meas	: Maintains the fluid at a constant temperature and pressure for a specified time period. Produces a dump file to visualise the simulation and restart file to be used for further simulation iterations. Produces "done.txt" when the fluid density is sufficiently low. 

in.ramp_temp	: Template used to generate "in.ramp" files for various temperature values.

in.temp	: Template used to generate "in.meas" files for various temperature values.

makeFiles.cpp	: Script to generate "in.ramp" and "in.meas" for various temperature values.

Th.txt	: File for storing the incremented temperature.

Tl.txt	: File for storing the previous temperature.

run.slurm	: Slurm script to run simulation loop until "done.txt" is generated.

ramp.sh		: Shell script to run simulation loop until "done.txt" is generated.

All files can be opened with a standard text editor. 
The 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.

