MacroModel Reference Manual - ISP

Chapter 4: Operation Codes−3do not estimate the energies for the conformations produced but superimpose thegenerated conformations, and eliminate redundant conformations>0 minimize generated conformations using at most this number of iterationsarg4Non-ring amide bond conformation sampling0 or 1 default: vary the geometry of amide bonds2 retain the original amide bond geometry3 make amide bond geometry transarg5Maximum relative ring conformation energy in kJ/mol0 use default value of 48 kJ/mol>0 use this value (kJ/mol)arg6Upper limit on the number of combinations of ring conformations sampled0 use default value of 16>0 use this valuearg7Upper limit on the number of ring conformations sampled per ring system0 use default value of 8>0 use this valuearg8Maximum relative ConfGen internal energy0 use default value of 50.0 kJ/mol>0 use this value (kJ/mol)CGO2 — additional ConfGen OptionsCGO2 is one of a number of opcodes (CGOP, CGO2, CGO3, CGO4, CGO5, CGO6) that provideaccess to additional options for the ConfGen facility.arg1Carboxylic acid bond conformation sampling0, 1 default: vary the geometry of carboxylic acid bondsMacroModel 9.7 Reference Manual 157