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clustering_using_ptraj [2016/03/07 14:26] (current)
root created
Line 1: Line 1:
 +''#​!/​bin/​bash''​\\
 +
 +''​for i in `seq 0 1 1000`;​do''​\\
 +''​echo "​trajin name.md$i.rst"​ >> trajin.in''​\\
 +''​done''​\\
 +
 +''​echo "strip :​WAT,:​Na+,:​CL-"​ >> trajin.in''​\\
 +''​echo "​center :1 mass origin"​ >> trajin.in''​\\
 +''​echo "image origin center familiar"​ >> trajin.in''​\\
 +''​echo "​cluster out name representative pdb \ " >> trajin.in''​\\
 +''​echo "​average pdb averagelinkage clusters 3 rms :1" >> trajin.in''​\\
 +''​echo "​go"​ >> trajin.in''​\\
 +
 +''​gunzip *.rst.gz''​\\
 +''​$AMBERHOME/​bin/​ptraj name.top trajin.in''​\\
 +''​gzip *.rst''​\\
  
clustering_using_ptraj.txt ยท Last modified: 2016/03/07 14:26 by root