Dear fellow users, among other things I use pymol to edit PDB files so as to use them in an ORCA calculation. This entails changing the occupancy and B-factors to values of 0, 1 and 2.
Changing these entries to the appropriate values but selecting, e.g., all atoms with a q value of 1 or 1.00 with something like 'select qm, q = 1' fails whereas it works with partial charges or formal charges. Is there any way to do this without resorting to workarounds with '<' or '>'? Best -- Dr. Benedikt M. Flöser Max-Planck-Institute for Chemical Energy Conversion Stiftstraße 34-36 45470 Mülheim a.d. Ruhr Germany
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