MacroModel Reference Manual - ISP

Chapter 4: Operation Codesarg2Energetic window modifier0 Arg5 will be used directly; recommended.1 Arg5 will be multiplied by a random number between 0 and 1.arg3Torsional memory selection0 Torsional memory is not used.>0 Torsional memory is used. Structures are considered identical if all torsions matchwithin RES/arg3 where RES is the operative search resolution (smallest value = 2).arg5Energetic window, kJ/molCurrent structure will be used as a starting geometry for a subsequent step only if itsenergy is within arg5 kJ/mol of the lowest energy structure yet found. A goodchoice for arg5 is simply the value of the overall energetic window being used inDEMX. Default: 100 kJ/mol.FLAP — use FLAP algorithm for ring conformationsUse the FLAP ring vertex reflection algorithm [53] to generate ring conformations in MCMM,low-mode, or mixed MCMM/low-mode conformational searches. This opcode must be addedbefore the relevant MCMM or LMCS opcode.arg5Probability of using a FLAP stepSpecify the fraction of conformational search steps that will use FLAP. If used inconjunction with MCRC, the sum of the FLAP and template probabilities must not begreater than 1.0 Use the default value of 0.5>0 Use this value. Should be between 0 and 1.MCRC — Monte Carlo Ring ConformationsUse templates of ring conformations in MCMM, low-mode, or mixed MCMM/low-modeconformational searches. This opcode must be added before the relevant MCMM or LMCSopcode.arg1Use of templates0 Use templates in conformational search (default)106MacroModel 9.7 Reference Manual