MacroModel Reference Manual - ISP

Chapter 4: Operation Codes0 use the default energy range 12 kJ/mol> 0 use this value (kJ/mol)arg6Maximal original energy for new minimaAll arg1 minima of the cosine potential are normally sampled by ConfGen. Some ofthese minima may correspond to relatively high potential regions of the originalpotential. The value in arg6 sets an upper bound on the energy difference betweenthe lowest energy in the original potential and the energy in the original potentialcorresponding to a minimum in the cosine potential. If that bound is exceeded thenthis minimum in the cosine function is not sampled.0 do not eliminate minima>0 use this value as the upper bound on the energy difference (kJ/mol)arg7restraining potential prefactorIf the conformations are being minimized inside MacroModel itself, the dihedralswith weak torsional potentials have a periodic flat-bottomed cosine restrainingpotential applied. This value is the prefactor for the cosine potential.0 use 1000 kJ/mol> 0 use this value (kJ/mol)arg8Half-width of the flat-bottom potentialIf the conformations are being minimized inside MacroModel itself, the dihedralswith weak torsional potentials have a periodic flat-bottomed cosine restrainingpotential applied. This value is the half width of the flat portion of the potential.0 use 10 degrees> 0 use this value (degrees)CGO4 — Additional ConfGen Options for rejecting conformations with closecontacts between charged functional groupsCGO4 allows the user to activate and adjust enhanced ConfGen capabilities for rejectingconformations that have formally charged functional groups that lie too close to each other.CGO4 is one of a number of opcodes (CGOP, CGO2, CGO3, CGO4, CGO5, CGO6) that provideaccess to additional options related to this facility.160MacroModel 9.7 Reference Manual