Fig. 15

Evaluations of the ReaxFF error function for the disulfide training set against parameter values which were scanned (one at a time) from their lowest to highest bounds. Other parameters were set to the corresponding values in the reference set, i.e., the parameter set found during optimization which produced the lowest error. Of the 87 scans, 8 representative ones are presented here for brevity. The purple vertical lines show the location of the reference value for the parameter