Member Site Forums Rosetta 3 Rosetta 3 – General about constraints Reply To: about constraints



    The constraint documentation is one of our best pieces:

    Constraints are bipartite. The first part, the constraint type, defines the “x” in f(x). In other words, what quantity is being measured? Is it an angle, a distance, a torsion, something else?

    The second part, the function, is the “f” in f(x). It converts the measured quantity directly into a score. You can many choices, listed in that link above. This score is then directly summed up as part of the scorefunction.

    The constraints can do more complex things as needed, and constraint scores can be weighted, but as you imply, they are quite simple in implementation – it just directly adds new energy terms to the scorefunction.