[Xplor-nih] how to build a symmetric oligomer

[Charles at Schwieters.org]

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Hello Lei--

>           I want to build an symmetric pentamer structure using one  
> monomer structure and inter-monomer NOEs.  The secondary structure of  
> the monomer will be kept fixed. First, how can I keep the symmetry  
> during the refinement. 

Use the NCS potential for this purpose. There's an example of its use in
eginput/mef_dna/sa_mef_dipo.inp

If you have questions about how to incorporate this into a python
script, please let me know.


> Second, I am trying to use the 'group'  
> function in xplor. Are all the translation and rotation motions of  
> the grouped list allowed? Is there some way to control these motion  
> and allow motions along certain direction, such as translate along x  
> and rotate about z axis?

All translations and rotations are allowed by default. You can specify
translate-only or rotate-only motions, but this is probably not a good
idea here - your distance restraints should take care of the problem
here.

best regards--
Charles
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