Includes a Gibbs Ensemble Monte Carlo simulation code, written in Python, referring to souces like Allen and Tildesly, Frenkel and Smith, and more... .
The code is required to run using Python 3, it should be ensured that, all neccessary modules mentioned in the begining of the code must be pre - installed.
The code is set to run for small run, by changing the number of steps and number of blocks in the code, the code can be extended to run for longer cycles.
Changes can be made to temperature, number of cycles, number of steps in a cycle, number of swap moves, number of volume changes, cutoff for LJ potential, dr and dV, number of particles in each boxes, density of boxes, at the appropriate lines as mentioned by comments in the code.
The code produces output in form of output files, the Blk_avg_T_XX.txt contains the average for different cycles. It takes a minimum of 20 mins to show up results in above mentioned file, having extreme amount of patience is expected while running this code.
The Final run averages can be obtained from the output file name Final_output_T_XX.txt file.
Sample output files are also attached in the folder, kindly go through them to understand how the results from a typical simulation from this code looks like.
Finally in case of any discrepencies found otherwise, kindly inform me about the same after grading, as I'm planning to develop this code further for a complex system.
A breif flowchart for how the code works can be found in Flowchart file.
Have Fun !!