MacroModel Reference Manual - ISP

Chapter 4: Operation Codes169 GV, torsional angles stored by torsional memory178 Use MacroModel-supplied random-number function179 GV, print seed to log file each time random-number generator called180 GV, movements used to generate new Monte Carlo structures181 GV, internal coords used in tors MC and MCSD simulations182 GV, internal coords, final limits after tors MC run183 GV, internal coord changes at each tors MC acceptance184 In MC, calculate total E, not just MC-variable E components185 Allow JBW in substructures—for internal use only186 Don’t reorient each output structure to best superimpose on input187 GV, For IMPS, write each input structure to output, after zmat superposition of thefirst three atoms onto those of the first structure. Requires user specification of DEBG186.188 Skip problematic ring closure rotations. This may result in chirality switches ifCHIG commands are not applied to the two central atoms in the ring closure.191 Don’t record OPLSAA formal charges or bond orders in the output structure file.Use the ones from the input structure file.200 GV, CGEN searches210 GV, mass-weighted force-constants, RRHO command211 Allow RRHO, MTST on structures not necessarily minimized222 GV, write starting structure for each MINI to output structure file230 GV, COPY opcode235 GV, ALGN opcode, general236 GV, ALGN opcode, center of mass operations237 GV, ALGN opcode, principal axis operations251 GV, “torsional memory” during conformation search146MacroModel 9.7 Reference Manual