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:Karsten.Suhre@igs.cnrs-mrs.fr > > http://igs-server.cnrs-mrs.fr/~suhre