Right - and what I am seeking is a way of telling Modeller which loops to
refine on the basis of christallographic data, or maybe another way to
constrain Modeller with christallographic data. I suppose there are a lot of
possible ways to do this by hand, depending on the tools you have, but as I
am still quite new to this domain, I was hoping to find someone who has some
experience with this in order not to reinvent the wheel.
Kind regards, Karsten.
On Tuesday 27 August 2002 18:04, you wrote:
> Hello,
>
> In case of loop modeling you need to identify the region(s) where you
> want to apply it, but after that -because it is an ab initio approach-
> all the generated models are individually optimized samples. Probably
> that is what you are looking for.
> It is automatic, beside identifying the segment, you do not need to do
> anything else.
>
>
>
> Andras
>
> Karsten Suhre wrote:
> > Hi!
> >
> > I am looking for a simple method to score a model from Modeller directly
> > against raw experimental cristallography data. The idea is to use models
> > from Modeller for molecular replacement in borderline situations - that
> > is in situations where the standard cristallographers molecular
> > replacement tools fail. Thus, the method should be automatic and not
> > require hand-tuning, so that I can generate lots of different models
> > (e.g. based on different loop refinement parameters) until I find one
> > that does the trick. Do you know about someone who already tried this.
> >
> > Thank you very much,
> >
> > kind regards, Karsten.
> >
> > --
> > Karsten Suhre
> > Information Genetique & Structurale
> > UMR CNRS 1889
> > 31, chemin Joseph Aiguier
> > F-13402 Marseille Cedex 20
> > ">mailto:
> > http://igs-server.cnrs-mrs.fr/~suhre