CNS
https://docs.rc.uab.edu/
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Thank you,
The Research Computing Team
Crystallography & NMR System (CNS) is the result of an international collaborative effort among several research groups. The program has been designed to provide a flexible multi-level hierachical approach for the most commonly used algorithms in macromolecular structure determination. Highlights include heavy atom searching, experimental phasing (including MAD and MIR), density modification, crystallographic refinement with maximum likelihood targets, and NMR structure calculation using NOEs, J-coupling, chemical shift, and dipolar coupling data.
Steps to run CNS
A simple SGE job script to run CNS. This script assumes that CNS is locally installed in the $HOME directory.
#!/bin/csh
#$ -S /bin/csh
#$ -j n
#$ -N cnsjob
#$ -m aes
#$ -M YOUR_EMAIL_ADDRESS
#$ -l h_rt=0:20:00,s_rt=0:15:00
#$ -t 1-200
#$ -e $HOME/lysozyme/$JOB_NAME.e$JOB_ID.$SGE_TASK_ID
#$ -o $HOME/lysozyme/$JOB_NAME.o$JOB_ID.$SGE_TASK_ID
cd $HOME/lysozyme
cns_solve < sa_omit_map${SGE_TASK_ID}.inp > sa_omit_map${SGE_TASK_ID}.out
Then submit that script with
qsub name-of-script-above
Check on it with qstat.
qstat -u $USER