MacroModel Reference Manual - ISP

Chapter 4: Operation Codes1 Create a new list of torsional constraints for carbon-carbon double bonds, amides,and esters.2 Create a new list of torsional constraints for carbon-carbon double bonds only.arg5Torsional selection–1 Use existing list of torsions.0 Use previous setting. If none exists arg5 is set to 1.1 Create a new list of torsions to sample.arg6−1Serial calculationTurn off serial mode for MCMM calculations.0 Use previous setting.1 Turn on serial mode for MCMM calculations. Serial MCMM calculations are off bydefault. If LMCS serial calculations have already been requested, then serial MCMMcalculations are also turned on automatically when the AUTO opcode is used regardlessof the value of arg6.arg7Minimum ring size for ring closures and torsional sampling0 Use the previous setting. If there is no previous setting, use the default setting.>3 Attempt to sample rings with at least this many atoms as members. The defaultvalue is 5 (five-membered rings or larger).arg8Sampling of torsions around bonds involving planar groupsSpecify sampling of torsions around amide and ester linkages, azo (N=N) and imino(C=N) groups.0 Do not sample torsions around planar groups.1 Sample torsions around non-standard amide and ester linkages; do not sample otherplanar groups2 Sample all amide and ester linkages; do not sample azo and imino linkages.3 Sample all amide and ester linkages, and sample azo and imino linkages.Related DEBG flags: 520, 521.86MacroModel 9.7 Reference Manual