Ppreddy@uab.edu: add submission and monitor info

2010-01-04T21:42:53Z

add submission and monitor info

@@ Line 18: / Line 18: @@
 cd $HOME/lysozyme
 cns_solve < sa_omit_map${SGE_TASK_ID}.inp > sa_omit_map${SGE_TASK_ID}.out
 </pre>

Ppreddy@uab.edu: initial:cns

2010-01-04T20:35:56Z

initial:cns

New page

[http://cns-online.org/v1.21/ 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 $HOME directory.
<pre>
#!/bin/csh
#$ -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
</pre>

CNS - Revision history

Ppreddy@uab.edu: add submission and monitor info

Ppreddy@uab.edu: initial:cns