Reply To: a trouble during floppytail modeling

[Anonymous]

I forget the details; if I remember correctly we had a large pool of structures that were roughly isoenergetic in total energy, so we used binding energy as a second ranking metric. It is often appropriate to combine many methods of ranking; the best way to do it will vary from system to system.

Rosetta’s Monte Carlo chooses models based only on TOTAL energy, and has no conception of binding energy – so binding energy is more of a filter than part of the experiment directly.