Hi,
After JED's email I tried immediately:
case:
a metal site which has very strong density and a HIS co-ordinating
with the ion. After I click 'Real space refine zone' and then the residue
HIS, the HIS will move to the density which belongs to the ion(clash with
the ion) no matter how low the weight was set.
PS, I remember that Xfit of XtalView has the beauty to avoid this
kind of problem, but now I am a regular user of coot.
Thanks
Yanming
On Tue, 29 May 2007, Debreczeni, Judit wrote:
Unreasonable geometry can be avoided by setting the refinement weight to a lower
value -- either using Extensions->Set Matrix (Refinement Weight) or in your
.coot file:
(set-matrix <value>)
There's also a coot-bb, btw.
JED
-----Original Message-----
From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] Behalf Of
Yanming Zhang
Sent: 29 May 2007 01:50
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] A babyish question on coot
Hi,
I use coot almost around the clock. One thing troubles me is that:
when clicking on 'real space refine zone', coot seems only care about the
'real space'(Electron density), sometimes it will bring the model to
the density no matter whether the density was already claimed by other
model atoms or not, resulting in clash and unreasonable geometry. How can
I avoid this?
Sorry for an old crystallographer to ask so babyish question. But your
help can save me lots of time.
Thanks
Yanming
