MacroModel Reference Manual - ISP

Chapter 4: Operation Codes3 Add the molecules containing the atoms given by args1 through 4 to the given set.–3 Delete the molecule containing the atoms in args1 through 4 from the set, if theywere in it.arg7Property for inter/intra set energiesWrite inter-set or intra-set interaction energies as properties to the structure outputfile. Should be given an integer value (such as 2.0000).0 Inter-set energies between set 1 and all other sets (default).2 Inter-set energies between all sets.4 Intra-set energies for all sets.arg8Select energy componentsSelect the energy components that are written as properties to the structure outputfile. Should be given an integer value (such as 2.0000).0 Record only the total energy (default).2 Record the total energy and non-bonded energy.4 Record all energetic components.ASNT — turn off Atom Set iNTeractionsThis command allows energetic interactions between sets to be turned on and off. The setsmust be defined using the ASET command. Separate control is available over force-field interactionsand constraint interactions imposed using the FXDI, FXBA, and FXTA commands.ASNT commands may be issued before a READ, and are in force for all subsequent structuresread until or unless cleared or altered. Thus, such commands may be issued before a BGIN/END loop, and will be in force for all structures read within the loop.arg1Set number or control>0 The first set number.0 The second set number.50MacroModel 9.7 Reference Manual