Running the Program

The program takes the following file names from standard input:

• Input file
• Initial configuration file
• Final configuration file
• Cycle data file
• Results file
• f(N,E) histogram file or list of observations file
• f(N) file name for each species
• Hamiltonian scaling output file

If a simulation is started from scratch, the initial configuration file is irrelevent, however a file name must still be given. Similarly, even if Hamiltonian scaling is not used a file name must be given.

During execution of the program data is written to standard output after each cycle. The data is similar to that written to the cycle data file, but not exactly the same.

The program always needs the file lrcorr.dat. This file contains parameters to calculate the LJ/exp-6 long-range correction term. Make sure this file is in the directory when the program is executed.

For each species the files ba_1.dat, ba_2.dat ... must be present in the current directory. This file contains a two-dimensional matrix of the number of bonds that separate two given beads.

For each reservoir structure the files reserv_1.dat, reserv_2.dat ... must be present in the current directory. This file contains the information needed to create and maintain a reservoir structure.

The program is run from the command prompt by simply typing the name of the executable and entering the required file names.