Main results of the MCFFOptimizer are saved in the following files:

  • ffield_best - force-field file corresponding to the lowest error value
  • ffield_last - the most recent accepted force-filed
  • MCFFOptimizer.log - summary of iterations including the error function value, number of changed and bounded force-field parameters, cumulative number of accepted and rejected steps at each step. Also the current MC parameters such as the \(\beta\) value and the acceptance rate, are shown, as well as the elapsed time in seconds.
  • fort.99 - the error function breakdown for the latest step