MacroModel Reference Manual - ISP

Chapter 4: Operation Codes19 GV, number of matches, each ffld substructure in mol20 GV, name of each ffld substr matched in mol, and atom #s21 GV, more details on how each ffld substr matched mol22 GV, write problematic structure to output structure file if MINI fails23 GV, write MINI structure to output structure file at each MINI display interval.Incompatible with DRIV.25 Don’t refuse to minimize extremely strained structures27 GV, TNCG, FMNR MINI methods28 Suppress elimination of stretching and bending interactions in which some of theatoms are fixed.30 GV, MINI line search31 GV, MINI gradient to log file, each iteration32 Don’t use constant derivatives in line searching33 Don’t separate close pairs during interaction generation34 GV, tests for distorted sp3 atom and for chirality35 Do write output .sbc file36 GV, do not limit the number of messages from close separation problems37 Note that if separation of close pairs fails in a conformational search reject the structureand continue the search38 Skip tests for distorted sp 3 atoms.40 GV, early in force-field (eqn. reading, etc.)41 GV, BMFF IPC layer (client and server side)42 GV, BMFF server43 GV, BMFF-related stuff within MacroModel44 GV, applying mmlewis and obtaining OPLS_2001 or OPLS_2005 parameters142MacroModel 9.7 Reference Manual