CNS: composite_omit.inp

diane h peapus dp72 at postoffice2.mail.cornell.edu
Wed Mar 15 22:08:47 EST 2000


Hi everyone.

I'm trying to run a composite_omit map in P4(3)2(1)2 using
cns version 1.0.  It runs for 2 days, computing the whole
until cell map.  A previous composite_omit map in C2 using 
cns version 0.5 seemed to propertly define and refine a 
single asu, taking about 6hrs.  

I've looked carefully in the .inp files of each and can't
see any user-input where one would specify the extend of
the required refinement... and I'd think there would be
reasonable defaults that are space group specific.  For
2Fo-Fc maps, model_map.inp allows you to choose 'molecule' 
'asu' or 'unit cell' for the extent of the map when the 
defaults end up inconvenient, but there doesn't seem to
be such a thing for composite_omit maps.

Comparing composite_omit.inp in v1.0 (which refines the 
whole P4(3)2(1)2 cell) to v0.5 (which finds the C2 asu 
just fine) there is a difference in the part of the 
composite_omit input file that you aren't supposed to have 
to edit.

v1.0 composit_omit.inp template has stuff that looks like this....
>    { wrap the molecule into the primary unit cell }
>    do (x=mod(x+10,1)) ( &atom_select )
>    do (y=mod(y+10,1)) ( &atom_select )
>    do (z=mod(z+10,1)) ( &atom_select )
>  
>    show max ( x ) ( &atom_map )
>    eval ($xmax=$result+($cushion/&a))
>    show min ( x ) ( &atom_map )
>    eval ($xmin=$result-($cushion/&a))
 (etc)

v 0.5 composit_omit.inp template has suff that looks like this...
<    { wrap the molecule into the primary unit cell }
<    do (x=mod(x+10,1)) ( all )
<    do (y=mod(y+10,1)) ( all )
<    do (z=mod(z+10,1)) ( all )
<  
<    show max ( x ) ( &atom_select )
<    eval ($xmax=$result)
<    show min ( x ) ( &atom_select )
<    eval ($xmin=$result)
 (etc)

Somehow, something with max(x), max(y), max(z) isn't being
determined correctly.

can anyone help me out?

thanks
diane h peapus

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