hi all,
when dealing with experimental restraints i often feel that harmonic restraints are somewhat unsatisfactory: experimental data can be wrong and thus there is not necessarily a solution that fulfills all restraints (score=0). in those cases, a model with a lower score is not necessarily any more correct than a higher scoring one. thus, i think it'd be good to have an additional scoring function that levels off if the feature exceeds a certain value. for example, i'd suggest the following two functions alternatively to Harmonic: 1. a function that is a Harmonic for x<std and constant for x>std 2. a function that is a Harmonic for x<std and asymptotically approaches a constant value for x-> inf: e.g.: f=x^2 for x<1 and f=2-x^-2 for x>1 (would even be continuous in 1st derivative)
is anyone else also interested in something like that? any better suggestions? is any IMP core expert interested and willing to code that (including analogous functions for Upper and Lower Harmonic)? probably i'd be one of the slowest and clumsiest persons in doing that...
thanks
frido
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Friedrich Foerster Max-Planck Institut fuer Biochemie Am Klopferspitz 18 D-82152 Martinsried
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