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Generate in CNS

Alan Riboldi-Tunnicliffe atunni at imb-jena.de
Tue Feb 2 05:24:51 EST 1999

Hi all I have a question regarding generate in CNS

If I use the Generate_easy script with my protein seperated from
my waters with the TER card and then water seperated from my 2 ions
again with a TER card I get the following error message for both the
water and the ions

COOR>ATOM   1366  OH2 TIP3  303      37.098  81.057   7.718  1.00 29.29 
%SEGMNT-ERR: No matching FIRST patch found
%SEGMNT-WRN: no matching LINK found
This continues for all waters.
%SEGMNT-ERR: no matching LAST patch found

COOR>ATOM   1424 ZN+2 ZN    301      40.537  74.901   6.569  1.00 58.07 
%SEGMNT-ERR: No matching FIRST patch found
%SEGMNT-WRN: no matching LINK found
%SEGMNT-ERR: no matching LAST patch found

Is this normal ? or am I doing somthing stupid ?

If I run generate.inp using the same data, I have no complataints from
generate but after I run minimize.inp my bond angles and lengths are all
wrong ie bond angles 0.05000 and bond lengths 2.7000

any assistence would be greatly appreciated


atunni at imb-jena.de

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