CNS: -CF3 group not recognized

Hsiu-Ju Chiu hc28 at its.caltech.edu
Sun Mar 26 13:42:03 EST 2000


Hi Diane,

You need to add the scattering definition for FX19 to the default
scatter.lib because the default one doesn't have information for FX19.

For example.. 

SCATter ( chemical "F-1" or chemical "FX19")
 3.6322 5.27756 3.51057 14.7353 1.26064 0.442258 0.940706 47.3437 0.653396

By the way, the following is part of the default scatte.lib from CNS.
SCATter ( chemical "F" )
  3.5392 10.2825 2.6412 4.2944 1.517 0.2615 1.0243 26.1476 0.2776 
SCATter ( chemical "F-1" )
 3.6322 5.27756 3.51057 14.7353 1.26064 0.442258 0.940706 47.3437 0.653396

Hope this helps.

Jessica

On Sat,
25 Mar 2000, diane h peapus wrote: 
> 
> Hello everyone:
> 
> I have a -CF3 group on a ligand, ran the coordinates
> through HIC-up and got back the .par and .top files.
> 
> These .par and .top files can be used in generate.inp
> with not problems, but when I try to run 2Fo-Fc map
> using model_map.inp, I get the following error.
> 
> 
>  %XRASSOC-ERR: missing SCATter definition for ( p    FMP  2001 F1   )
> chemical=FX19
> 
> 
> I've looked in all the .param and .top files in the
> library, and there doesn't seem to be any 'SCATter'
> cards for any atoms at all, so I don't know where
> to add these cards and what they look like.
> 
> anyone have any suggestions?
> thanks
> diane
> 
> -- 
> 
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