Hi researchers, I’m studying the phase transition of solid of only one type of atom to liquid (crystal phase) while running my simulation I’m using real unit instead of reduced LJ units. My codes are in gfortran, the execution is done via a command ./mc95<3.pair.i (where 3.pair.i is the input file & mc95 is the code). Before calculating the density as a function of simulation temperature I also need to verify whether my system is going toward equilibrium or not. I can’t figure it out, I need proper guidance to run my simulations and get the desired output to plot my data curve via gnuplot. I’m new in this field so need your kind support to help me understand the equilibration and how to find it. Learning a new thing like this would help me excel my research in my PhD.
Please read this before going any further: Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0] - PMC
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