A bias energy contribution usually based on experimental data


Constraints should really be called restraints but the wrong use of the name has its history in Rosetta. A constraint in Rosetta is implemented as a biasing potential, often harmonic, that causes an energy penalty if a certain parameter strays far from its set value. If the total energy is optimized during a structural simulation a constraint thus can increase the number of final structures for which the respective parameter is close to the set value of the constraint.

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