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Re: [IMP-dev] Failure rate of restraints



Why quadratic rather than linear?

Most physics-based scores are interaction energies between pairs of
particles. But not all of course, otherwise this would be a solved
problem already.
Sure, but for what we do (namely, not gravitation), the number of pairs scales linearly with the number of atoms rather than quadratically (since we have terms with finite cutoffs and packing constraints).


I don't see that being able to minimize the score cares about whether it
increases as you add atoms

That's not my point. The point is that physics-based forcefields are
balanced that way (and making up a new forcefield is a decades-long
endeavor). Rescaling all the terms is not likely to give correct
behavior.
Rescaling a physics forcefield is harmless if all you are interesting in doing is preserving minima. That said, looking like existing physics force fields is a reasonable criteria. But that requires that the other terms scale with the number of atoms too (since all of the force fields have finite cutoffs).