On 03/11/10 16:12, Ed Pozharski wrote:
When adding residues to the N- or C-terminus, it may be desirable that
the B-factors of the new residue match that of the previous terminal
residue. Right now it uses defaults (20 for main chain, 30 for side
chain) which are sensible fir a well-ordered model, but this causes
problems with the subsequent refmac run for somewhat disordered regions
where<B> may be significantly higher.
The current workaround is to modify residue properties manually (or keep
resetting the defaults). Naturally, the wisdom of adding extra residues
with<B>~100 is questionable :)
My understanding is that new atoms go in with a user-settable value.
You can change the value from the default using (for example):
(set-default-temperature-factor-for-new-atoms 50)
But perhaps that is what you mean by "resetting the defaults".
Paul.
