On Thu, 2007-06-14 at 22:54 +0100, [log in to unmask] wrote:
> Hi,
>
> In a previous discussion I thought it was hinted that the helix-place
> routine set the occupancy of CB to zero and this affected the RS fitting.
> Not sure if I got this right.
Almost right. It affects the rigid body fitting.
> A quick test with RS fitting an extended ligand (that is partially defined
> by density) did not seem to be affected by setting disordered atoms to zero
> occupancy i.e. they were still dragged to spurious noise peaks and as a
> consequence perturb the ordered region.
Yes, that's right. Real space fitting is a different thing.
> Would it be possible to also extend the zero occupancy negation to all RS
> fitting?
You mean atoms with zero occ should not move in RS refine mode? Seems
reasonable. It is not easy/possible now, I'll make a note though.
Paul.
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