MacroModel Reference Manual - ISP

Chapter 4: Operation CodesADDC — ADD ConformationADDC is used to eliminate redundant conformers from a collection of conformers. Each timeADDC is executed it tries to add the current structure to the collection of conformers. The samechecks for redundancy and transformations, such as net translation and rotation of the currentstructure, are performed as in a multiple minimization of conformers (see COMP) but no minimizationor energy estimation is conducted. Energies from earlier MacroModel or Jaguarcalculations may be used as part of the comparison process (see DEMX). If MacroModel energiesare to be used then a FFLD line with the same force field as used to calculate the energiesmust precede the ADDC line.arg1Energies to use–1 Use Jaguar energies from the input structure file.By default, MacroModel energies are used if there is a FFLD line, otherwise energiesare not used in the comparison process.arg2Maximum number of structures to retain while running0 The maximum number of conformations to retain while running is 10,000.>0 Specifies the maximum number of conformations to retain while running.MULT — MULTiconformer minimizationPerform multiconformer minimization, i.e., delete duplicate structures as defined by the COMPcommand after minimization of each structure. If MULT or COMP is not used, then no eliminationof duplicate structures will be done and every energy minimized structure will appear inthe output file. If COMP is used without MULT, then multiconformer minimization is performedand the maximum number of structures saved is limited to 10000.This command is appropriate only for a file of different conformations of the same molecule aswould be produced by a previous conformational search. It most often is used with MINI to“polish” the results of a previous conformational search, using more stringent convergencecriteria than were used in the search itself.Note:arg1MULT must appear before MINI in the .com file.Maximum number of conformers that can be saved0 10000 (default)n>0 nMacroModel 9.7 Reference Manual 75