Refinement

flavios at df.ibilce.unesp.br flavios at df.ibilce.unesp.br
Thu Dec 28 14:19:09 EST 2000


 Hi all.

 I'm using a CNS version 1.0 running on a pentiun 3 intel with a linux
red hat 6.2.
 I'm trying to refine a heloglobin molecule and when I try load minimize
protocol there's a following message on log file:

 %XRASSOC-ERR: missing SCATter definition for ( A    HEM  142  FE   )
chemical=FEX1
 %XRASSOC-ERR: missing SCATter definition for ( B    HEM  147  FE   )
chemical=FEX1
 %XRASSOC-ERR: missing SCATter definition for ( C    HEM  142  FE   )
chemical=FEX1
 %XRASSOC-ERR: missing SCATter definition for ( D    HEM  147  FE   )
chemical=FEX1
 %XRASSOC error encountered: missing SCATter definition for SELEcted
atoms.
   (CNS is in mode: SET ABORT=NORMal END)
 *****************************************************
 ABORT mode will terminate program execution.
 *****************************************************
 Program will stop immediately.
          ============================================================
           Maximum dynamic memory allocation:     7476028 bytes
           Maximum dynamic memory overhead:           296 bytes
           Program started at: 16:54:54 on 28-Dec-2000
           Program stopped at: 16:55:18 on 28-Dec-2000
           CPU time used:      23.3200 seconds
          ============================================================

  I think that there's a problem with the FE atom which I don't know
what it is.

   Someone know where I can configure the SCATer definition? Or what I
can do to solve this problem?

   Thanks,

   Flavio


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