any thoughts on dealing with the derivatives at x=std?
On Thu, 8 Jan 2009, Friedrich Foerster wrote:
> 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 > > > -- > > Friedrich Foerster > Max-Planck Institut fuer Biochemie > Am Klopferspitz 18 > D-82152 Martinsried > > Tel: +49 89 8578 2651 > Fax: +49 89 8578 2641 > > foerster@biochem.mpg.de > > www.tomotronic.org > > > > > > > _______________________________________________ > IMP-dev mailing list > IMP-dev@salilab.org > https://salilab.org/mailman/listinfo/imp-dev