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[ccp4bb]: MR by CNS
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Hi,all
I have a question about molecular replacement by CNS. It must be a easy
problem but I was blocked for a long time. I hope someone would do me a
favour.
It happened when I did 'translation' procedure after 'generate' and
'cross_rotation'. The program was terminated after 2min running. I checked
the log file and found report as below:
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
\RIGID: main coordinates set to best minimum \
\%NBUPDA-ERR: missing nonbonded Lennard-Jones parameters %%%%%% \
\ ATOM: SEGId="1HEL", RESId="131 ", NAME="O ", CHEMical="OT " \
\%NBUPDA-ERR: missing nonbonded Lennard-Jones parameters %%%%%% \
\ ATOM: SEGId="1HEL", RESId="132 ", NAME="O ", CHEMical="OT " \
\...... \
\...... \
\%NBUPDA-ERR: missing nonbonded Lennard-Jones parameters %%%%%% \
\ ATOM: SEGId="1HEL", RESId="319 ", NAME="O ", CHEMical="OT " \
\%NBUPDA error encountered: program will be aborted. \
\ (CNS is in mode: SET ABORT=NORMal END) \
\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\
As the program was improperly terminated, no output files were generated
except two incomplete list file. I tried to cancel the post-translation
refinement,i.e., the rigid-body refinement; the problem still occured. What
causes the problem? How can I correct it?
Thanks a lot!
sincerely,
Yadong
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