[ccp4bb]: Iodine ions, REFMAC5 ?

[Gregory Verdon <g.verdon@chem.rug.nl>]

Dear all,

I am using REFMAC5 including the TLS refinement.

In my pdb file, i specify positions for Iodine ions (I-), for example:

ATOM   5620  I     I I   1      -0.525  15.449  40.404  0.70 20.03

and in the same way for 20 additional sites.

I can run REFMAC5 until the end of the refinement without any problems,

but it complains at the beginning and gives the following message:

WARNING : I        II   1  : wrong definition of first atom of the tree
WARNING : I        II  21  : wrong definition of first atom of the tree

I guess, i should worry about it !?!

What should i change ?

Also, Could someone tell me how to specify the ion and not the normal atom ?

Thank you,

Regards,

                                Gregory.
  ________________________________________________________________
                                                                
  Gregory Verdon                                                                                                                                   
  Laboratory of Biophysical Chemistry                                     
  Department of Chemistry                                                  
  University of Groningen                                                  
  Nijenborgh 4                        tel   : +31(50)3634384                  
  9747 AG Groningen                   fax   : +31(50)3634800                  
  The Netherlands                     e-mail: g.verdon@chem.rug.nl 
                                                                
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