Yun He wrote: > On Thursday 08 June 2006 09:40, you wrote: >> The PDB files produced by Modeller also contain the molpdf, as a REMARK >> at the top of the file, so you can just read this. If you refine the >> structure, you should write out a new PDB file, which will contain the > ~~~~~~~~~~~~~ write out?? If I refine this model with > Refmac5 in CCP4, the refined model written by Refmac5 doesn't contain any > header remark about molpdf, how should I get the molpdf? Is this molpdf the > same as the one of the model not refined, or there are any ways to > re-calculate its molpdf?

Scoring functions used by different programs are almost never comparable, so you can't do this. All you can do is to, like I said, write out the refined structure and then recalculate its molpdf in Modeller.

Ben Webb, Modeller Caretaker