s_aarono at EDUSERV.ITS.UNIMELB.EDU.AU
Mon Sep 9 18:41:02 EST 1996
> I have a quick question regarding grouped b-factor refinement. I have added
> a few waters and a glucose molecule to my model and I would like to be able
> to refine their b-factors as well as those of the protein. I have already
> sent the coordinates through bgroup refinement and noticed that the b-factors
> of the added molecules remained unchanged.
Hmmm... that's strange. They should have changed (even if only slightly).
> Is it advisable to try to refine b-factors for waters in bgroup.inp? If so,
> what lines should I add to the input file?
By default, the bgroup.inp script should select water molecules as groups.
b=(not (hydro or name Ca or name C or name N) and byres id $1 )
Of course, the type of refinement (group B or individual B) should
be determined by whether or nor free-R goes down.
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