The second input file is named CONTROL and will contain the system parameters. This will be created manually. Open a new file with the name CONTROL and add the lines shown below. Again, you must omit the commented lines starting with ‘#’. In this input file, you need to define the dimensions of the periodic simulation box. Given the box dimensions, can you calculate the number density ρ of your system? Then, you should state the desired temperature of the system and the cut-off radius r_c. You will also define the time step Δt (the equation of motion is integrated every t=Δt) and the number of time steps. You can define an equilibration time, during which no data is written, and also, after the equilibration, how often you want data to be saved. Finally, you should include the nvt ensemble (constant Number of particles, Volume and Temparature -also known as Canonical ensemble) with the MD-VV integration algorithm. Save and close the CONTROL file. Several more options are also available that are not mentioned here. If you want to explore these options, refer to the DL_MESO Manual.

nano CONTROL