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["Pavel Golubkov" <pgolubkov@hotmail.com>]

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Ok, you can pretty much ignore my previous message about ccp4i: user default 
shell has to match ccp4i shell. Then everything works. Now I am having 
problems just with Regularize in Sketcher. Loading a pdb and its library 
then trying to regularize it gives error:"ERROR opening file 
/home/.../KOA_regul.pdb". The script for this job is:"refmac5 LIB_IN 
/home/.../KOA_mon_lib.cif XYZIN /home/.../KOA_coords_tmp.cif XYZOUT 
/home/.../KOA_regul.pdb" The temporary file KOA_coords_tmp.cif is created in 
the project directory, but the output KOA_regul.pdb is not, thus the error 
reading it. Now, I tried it on two different machines, one running Linux, 
another Windows, both as regular user and administrator, just to be 
sure--same exact error. In fact, I read a random ligand from refmac5 
library, writing out its mon_lib.cif and .pdb file, and IMMEDIATELY running 
regularize on it--same error. Apparently, something is preventing it from 
writing LIGAND_regul.pdb file. I would really appreciate hearing from people 
who have run Regularize successfully, or better yet from those who had had 
this problem and somehow fixed it. Thank you for your help.

Pavel Golubkov

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