Table 1:

Optimum number of clusters over for the studied systems, as determined by running three replicas of the Greedy, Vanilla, and CPPTRAJ algorithms. Top: k values determined from the absolute minimum of the DBI index. Bottom: k values determined from the 2^nd derivative of the DBI index. In all cases, only k values bigger or equal to 5 were considered.

Algorithm/System	β-heptapeptide	β-hairpin	HP35
Absolute DBI values
NANI	6/6/6	16/16/16	7/7/7
Greedy	15/23/17	20/18/12	7/7/7
Vanilla	5/27/5	18/15/11	7/5/7
CPPTRAJ	5/6/30	15/11/9	5/12/5
2nd Derivative of DBI values
NANI	8/8/8	9/9/9	10/10/10
Greedy	8/15/17	20/12/12	7/17/7
Vanilla	14/8/13	11/11/11	7/18/7
CPPTRAJ	20/6/15	15/8/6	8/19/10