[buster-discuss] Special Atom position Issues

Karl Koebke kjkoebke at umich.edu
Wed Apr 6 15:07:17 CEST 2016

Thank you to anyone that can help with my problem in advance.  I am
currently running a refinement in which atoms on symmetry axes are being
kicked out of position during the final TLS refinement and try as I might I
cannot get gelly to recognize commands relating to symmetry related atoms.
Appendix D of the Gelly manual mentions that one can fix atoms in special
positions using the command:

NOTE BUSTER_DISTANCE +0.001 0.02 A|457:O A|457:O SYMM

but when I use such a command this is the output I get:

 Have found       5 'NOTE BUSTER_DISTANCE' cards
 =====NOTE BUSTER_DISTANCE +0.001 0.02 B|4:ZN B|4:ZN SYMM
 =====NOTE BUSTER_DISTANCE +0.001 0.02 E|2:S E|2:S SYMM
 =====NOTE BUSTER_DISTANCE +0.001 0.02 B|1:ZN B|1:ZN SYMM
 =====NOTE BUSTER_DISTANCE +0.001 0.02 D|18:O D|18:O SYMM
 =====NOTE BUSTER_DISTANCE +0.001 0.02 F|1:CL F|1:CL SYMM

 Restraints setup:
   #   1 mode= '+'  Dtarget=   0.0010 sigma=   0.0200  B   4   ZN      B
4   ZN    startD=    0.0000
   #   2 mode= '+'  Dtarget=   0.0010 sigma=   0.0200  E   2   S       E
2   S     startD=    0.0000
   #   3 mode= '+'  Dtarget=   0.0010 sigma=   0.0200  B   1   ZN      B
1   ZN    startD=    0.0000
   #   4 mode= '+'  Dtarget=   0.0010 sigma=   0.0200  D   18  O       D
18  O     startD=    0.0000
   #   5 mode= '+'  Dtarget=   0.0010 sigma=   0.0200  F   1   CL      F
1   CL    startD=    0.0000

For whatever reason the program is ignoring the SYMM part of the command
and instead does a geometry restraint of the atom to itself which obviously
does not solve my issue. I'e tried a number of different versions of this
command to try and get gelly to recognize the SYMM qualifier but with no
luck so far. Has anyone else had issue using distance restraints to
symmetry related atoms or found any command syntax that works?
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