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An easy alternative is to calculate the average structure and choose the individual model with lowest rms deviation from the average as representative of the ensemble. Since this is a typical task in the NMR field, this option is mostly found in NMR software, e.g. MOLMOL. Of course, conclusions drawn using these two methods may differ, particularly if the individual models deviate a lot in certain parts of the structure. In this case, an energy-minimized average structure would probably be more "representative". CNS provides such a model_minimize input (for use without experimental data). Oliver --------------------- Dr. Oliver H. Weiergraeber IBI-2 (Structural Biology) Research Centre Juelich D-52425 Juelich Germany Phone: +49-2461-612028 Fax: +49-2461-612020 --------------------- ----- Original Message ----- From: huangwei <[EMAIL PROTECTED]> Date: Thursday, June 8, 2006 5:43 pm Subject: [ccp4bb]: how to convert an ensemble model into a single model > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Hi guys, > I have tried AmoRe using a NMR ensemble, thus get an solution in > the form of ensemble.I was informed that "a single macromolecular > model derived from an ensemble of NMR models by averaging atom > positions and minimizing the energy".Could you please tell me some > software about this? Or any better way to convert an ensemble model > into a single model? > Best regards! > > > ????????huangwei > [EMAIL PROTECTED] > ??????????2006-06-08 > >
