Révision 03fab2dd examples/dockonsurf.inp

b/examples/dockonsurf.inp
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special_atoms = (Fe1 Fe) (Fe2 Fe) (O1 O)
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[Isolated]


  		





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isol_inp_file = tests/isolated.inp    # run_type-dependent


  		





  
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isol_inp_file = tests/cp2k.inp    # run_type-dependent


  		





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molec_file = tests/acetic.xyz    # run_type-dependent


  		





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cluster_magns = energy MOI


  		





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num_conformers = 100


  		












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