HFIX in rigid groups - problem with shelXL file

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KrisR
Posts: 1
Joined: 16 Dec 2020, 12:59

HFIX in rigid groups - problem with shelXL file

Post by KrisR » 16 Dec 2020, 13:14

I just started to use Olex2 and after opening shelXL-file with AFIX6|HFIXes|AFIX5... I see the same doubled lien of AFIX 0 | AFIX 5 as described in original post (https://www.xrayforum.co.uk/viewtopic.php?f=122&t=2713).

Code: Select all

AFIX 6
N81   N     0.45676  0.40637  0.57178 -21.00000  0.02179 
C82   C     0.36274  0.51646  0.51728 -21.00000  0.02179 
AFIX 13
H82   H     0.36230  0.56798  0.55515 -21.00000 -1.20000 
AFIX 0
AFIX 5
C83   C     0.23965  0.49248  0.51315 -21.00000  0.02179 
AFIX 23
H83A  H     0.18028  0.56474  0.48491 -21.00000 -1.20000 
H83B  H     0.23791  0.45512  0.46275 -21.00000 -1.20000 
AFIX 0
AFIX 5...
I'm not sure now if the AFIX 6 is used or not on later atoms.
Simple removing of "AFIX 0" lines was not a solution. They were regenerated with [Refine].
Any suggestions how should I edit the file to get a clean result?

best regards, Kris

p.s.
I use Olex2 version 1.3-ac4 (SVN: r5f609507) from 2020-11-27

User avatar
oleg
Olex2 Boffin
Posts: 826
Joined: 24 Nov 2008, 21:34

Re: HFIX in rigid groups - problem with shelXL file

Post by oleg » 17 Dec 2020, 17:06

it should be. The easiest way to check - it to check the number of there refined parameters. AFIX 6 groups are refined as 6 parameters - 3 for coordinates and 3 for the angles. Non-H atoms in you case will be refined with 4 parameters - 3 coordinates and 1 of Uiso.

Oleg.

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