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Gaussian Constraint For Dihedrals

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Gaussian Constraint For Dihedrals

How does the GAUSSIANFUNC constraint work for dihedral angles? The range of dihedral angles is between -pi and pi. If my mean for this constraint is (pi - 0.001) and my standard deviation is some positive number, does the potential calculation "wrap around"? In other words, does the Gaussian function behave like Von Mises distribution for dihedrals? Or is there some undefined behavior that exists when trying to calculate the potential at some number outside the dihedral range (a number like pi + 0.0001)?

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Thu, 2020-07-23 10:47

Whereas, the equations governing the functions are stated in the constraint file documentation, if you want to manually test the score given by a function, you can in pyrosetta: 

pyrosetta.rosetta.core.scoring.func.GaussianFunc(mean=1.0, sd=0.5).dfunc(5.2)

Where the argument to the dfunc method call is the x you want a fx(x) for.

However, it does not beheave differently if given a double representing Å or radians —so my guess is no. While, the `circular` and `period` will behave periodically.


Fri, 2020-07-24 03:06