Ideally, there would be an "automatic" mode that adjusts the initial sampling and total sampling to ensure a full ensemble.
how many iterations needed based on structure / number of dihedrals
when is the ensemble complete?
One way to make progress is to have a set, continue to sample (i.e., to see if there's a better global minimum and if the ensemble is complete) and extract some heuristics.
Ideally, there would be an "automatic" mode that adjusts the initial sampling and total sampling to ensure a full ensemble.
One way to make progress is to have a set, continue to sample (i.e., to see if there's a better global minimum and if the ensemble is complete) and extract some heuristics.