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" <[log in to unmask]> 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
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