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The Monte-Carlo parameters obtained in the parameter variation may contain repeting sets, or at least sets that are very close to one another. The following scripts filters the ensemble of sets

:::bash
~/$DIR/src/fit.lj/clean.similar.monte-carlo.py [-e N] [-s N] file.dat

Input arguments

:::text
-e N: threshold spacing between the sum of epsilons among atom types
      (default value: 0.05)
-s N: threshold spacing between the sum of Rmin/2   among atom types
      (default value: 0.2)
file.dat: input set of Monte-Carlo-derived parameters

The set will filter out one element of a pair for which the sum of epsilon, Rmin/2 among atom types is less than the given threshold.