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get_atom_ids_for_qm_mm_from_pymol

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get_atom_ids_for_qm_mm_from_pymol [2016/03/07 14:30] (current)
root created
Line 1: Line 1:
 +=== Script ===
 +
 +''​from pymol import cmd\\
 +import sys\\
 +\\
 +stored.xyz = []\\
 +cmd.iterate_state(1,"​sele","​stored.xyz.append([ID])"​)\\
 +\\
 +for i in stored.xyz:​\\
 + ​sys.stdout.write("​%s,"​ %(i[0]))\\
 +\\
 +print " " ''​\\
  
get_atom_ids_for_qm_mm_from_pymol.txt ยท Last modified: 2016/03/07 14:30 by root