MacroModel Reference Manual - ISP

Chapter 4: Operation Codes0 use 180°−1use the current value> 0 use this valueNote:The H–A–R angle is not constrained.4.8 Conformational ComparisonThe commands in this section are used to describe criteria for considering conformations to bedistinct. These commands are used in the contexts of conformational search and minimizationof multiple conformations.MSYM — use the MmSYM librarymmsym is a library that is used to identify a good map of atoms between two conformers for usein comparing these conformers. If the conformers are not dramatically different, this map willbe the best one possible.If mmsym is used, ATEQ, NSEQ, NSRO, and NSRF are unnecessary and are ignored. Comparisonscan be done in place (molecules will not be translated or rotated while finding the map). Ifconformations are not being done in place, the structures written to the output structure file arepositioned to minimize the RMS difference in the atomic positions of the comparison atomsbetween the first structure written and all subsequent structures.Note:MSYM requires at least three atoms to be specified for comparison using the COMP operationcode. The COMP opcode may appear before or after the MSYM operation code.mmsym is the recommended mechanism for eliminating redundant conformers.arg1−1arg2Turn on/off mmsymmmsym is not used. By default, mmsym is used.Turn on/off in place comparison1 In place comparison is used.−1In place comparison is not used.By default, in place comparison is not used.Relevant DEBG flag: 8274MacroModel 9.7 Reference Manual