Hi Steven

SCRADII is defined in $CINCL/defaults.def which if I recall correctly implies that by default it will look in $CLIBD for the file, unless you specify a directory explicitly.

So you could try:

% sc XYZIN foo.pdb SCRADII ./my_radii.lib

Hope it works!

Cheers

-- Ian

On Fri, Jul 16, 2010 at 9:10 PM, Sheriff, Steven <[log in to unmask]> wrote:

All:

 

We are running CCP4 v6.1.3.  I have recently tried to use the Program SC, which calculates Surface Complementarity of an interface between two components.  I can get it to run fine, but I have one complex, where one of the partners has carbohydrate residues, which have atoms that are not part of the standard library, sc_radii.lib.  The sc.doc file notes that one can use one's own atomic radii library by adding the keyword, SCRADII to the command line, i.e.

 

% sc XYZIN foo.pdb SCRADII my_radii.lib

 

However, the log file shows that SC is continuing to use $CLIBD/sc_radii.lib, rather than the library I have tried to provide.

 

·         Has anyone had any recent experience using SC with using their own radii library? 

o   If so, how did you make it work? 

·         Is it possible that this program is used so rarely that the mechanism for using one's own radii library was accidentally broken and no one noticed?

 

Steven


This message (including any attachments) may contain confidential, proprietary, privileged and/or private information. The information is intended to be for the use of the individual or entity designated above. If you are not the intended recipient of this message, please notify the sender immediately, and delete the message and any attachments. Any disclosure, reproduction, distribution or other use of this message or any attachments by an individual or entity other than the intended recipient is prohibited.