Dear All, I appreciate the feed back from my question. I refined anisotropically without hydrogens and when I was satisfied with the model I added hydrogens with zero refinement cycles in REFMAC5. This worked equally well as adding hydrogens earlier in the refinement stage and keeping them present during the refinement.
I have another question! I noticed that when adding hydrogens some have zero occupancies, examples are leucine CD hydrogens, isoleucine CD hydrogens and lycine NZ hydrogens. Is this a problem that I am generating without knowing it? Thank you, Carlos >>> "Arti S. Pandey" <[EMAIL PROTECTED]> 02/12/07 9:56 AM >>> Hey Carlos, Wouldnt refining anisotropically without hydrogens and then adding hydrogens work? The contribution to the lowering of R factor will still be there. > Dear Everyone, > > I have performed an anisotropic restrained refinement in REFMAC5 with > hydrogens added, and later read there is no need to refine the hydrogens > anisotropically. Is there a way to refine all atoms anisotropically > except hydrogens in REFMAC5? I would like to keep the hydrogens during > the refinement as they contribute to the R values. > > Sincerely, > Carlos > Arti S. Pandey Graduate Student Chemistry and Biochemistry Montana State University Bozeman,MT 59717
