Special Positions in REFMAC

[Torsten Schwede <schwede@chemie.uni-freiburg.de>]

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Dear CCP4ers !

At the moment I am trying to refine a structure in I222 using REFMAC
in combination with ARPP for water picking. The problem I have with
this is quite simple: ARPP places a water molecule near the origin,
and REFMAC complains about this.


>    ****             Van-Der Waals information              ****
> 
> *** ERROR, distance between two atoms is zero *** 
> Atoms and their coordinates are
> O  11OW0W   .000   .000   .100
> O  11OW0W   .000   .000   .100
>  SYM Operation    2
> Refmac:   Computation HALTED.

Is there a possibility to exclude atoms in special positions in REFMAC
refinement or to prevent ARPP from picking waters there? 

Thanx for your help ...

Torsten




                                                           ,,,
 Stell Dir vor, es geht, und keiner kriegts hin !         (o o)
------------------------------------------------------oOO--(_)--OOo---------

   Torsten Schwede                                   Fax: +49-761-203-6161
   Institut f. Organische Chemie & Biochemie         Tel: +49-761-203-6061
   Alberstr.21                                
   79104 Freiburg FRG

         e-mail: schwede@bio5.chemie.uni-freiburg.de 
____________________________________________________________________________