MacroModel Reference Manual - ISP

Chapter 4: Operation Codes0 Use setting from the previous MCOP command.If no previous MCOP command has been issued, use the number of structures to saveinternally, which is controlled by arg2 of the search command (MCMM, LMCS, LMC2).>0 Save up to this many structures per search.arg7The number of conformers read in from the input structure file to seed eachsearch in a serial search.This argument is primarily intended for use in MBAE conformational searches whenALGN has been used to produce multiple orientations for ligand structures.Do not use this argument in LOOP calculations.Do not use this argument in ligprep licensed calculations.0, 1 Seed each search with one structure.>1 Seed each search with this many input structures.MCSS — Monte Carlo Structure SelectionThis command allows the program to select starting geometries for Monte Carlo search stepsin several different ways. Arg1 selects between random walk and two usage-related criteria.Arg2 affects weighting among selected structures for low energy geometries. Arg5 gives anoptional energy window which prevents structures which are high in energy from beingchosen.This command is active only when doing global searching (i.e., when MCMM or SPMC arg4 = 0).In any case, structures must be within 100 kJ of the current global minimum to be candidatesfor starting geometry selection.arg1Starting structure selection criterion0 Random walk. Most recent structure will be chosen whose energies are allowed byargs2 and 5.1 Use-directed. The least used structures will be used as starting geometries if theirenergies are allowed by args2 and 5. “Use” is defined as (times used as startingstructure) – (times resulting structure is kept).2 Use-directed. The least used structures will be used as starting geometries if theirenergies are allowed by args2 and 5. Use defined simply as (times used as startingstructure).MacroModel 9.7 Reference Manual 105