Reply To: Using Degenerate Protons in Rosetta3.x

[Anonymous]

w/r/t curvature:

In general, constraints are defined like so:
CONSTRAINT_TYPE constraint arguments FUNCTION_TYPE function arguments.

In your example, BOUNDED is the function type, so curvature is an argument to BOUNDED, not AmbiguousNMRConstraint. You can read on the link in my previous post that bounded provides a zero-potential well with sloping edges. Curvatures controls how quickly the score ramps up as the constrained quality leaves the zero-potential well.

w/r/t AmbiguousDistanceConstraint:
I dug into the code for AmbiguousNMRConstraint. It inherits from AmbiguousConstraint and appears to work the same way. I didn’t initially realize AmbiguousNMRConstraint was a Rosetta3 thing, I misunderstood you and thought it was a leftover Rosetta2 thing. (Unfortunately the constraint documentation was never updated to include its existence). Looking at the read_def function for AmbiguousNMRConstraint makes me suspect that the problem you had before was the # sign in your hydrogen definitions. Why did you have a # sign?