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get_atom_ids_for_qm_mm_from_pymol

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 · Last modified: 2016/03/07 14:30 by root