[Open Babel] Conformer generation

2018-07-04 Thread Heiner Atze
  Help and hints would be highly appreciated.   Best regards, greetings from Paris   Heiner Atze Centre de Recherche des Cordeliers UMRS 1138 - Equipe 12   -   Example output from code below, with weird results:     12_prod_O.mol   Generating initial geometry... TOTAL ENERGY = 48.0404

[Open Babel] Conformer generation

2018-07-04 Thread Heiner Atze
st regards, greetings from Paris   Heiner Atze Centre de Recherche des Cordeliers UMRS 1138 - Equipe 12   -   Example output from code below, with weird results:     12_prod_O.mol   Generating initial geometry... TOTAL ENERGY = 48.04048 kcal/mol   Conformer generation