I’m trying to develop a modified energy minimizer where, in addition to enforcing typical energetic interactions, I want to constrain distances between particular atoms. So I think I need to have a function associated with each constraint and I would like to use a parabolic/quadratic function to describe the behavior of the constraints. Is there a quadratic function in the constraints package of PyRosetta? I was just using the tab-autocomplete feature in iPython to look for something like this but I can’t seem to find what I am looking for. A Gaussian function might work but I would rather use a quadratic function instead if it exists. Thank you for your consideration.
Okay, yeah that will work perfectly! It’s been a while since I took a physics class. Thanks for your help. Actually I have one more quick question. What is the name of the constraint that one would use to constrain distances? I thought it would be called “DistanceConstraint” but I only found “DistancePairConstraint.” Do I need AtomPairConstraint?