MacroModel Reference Manual - ISP

Chapter 4: Operation Codes252 GV, conformational search of ring structures333 GV, network-distributed processing using the NPRC command358 GV, geometrical pre-optimization of ring structures360 Turn off use-directed csearch initialization from filename.mae file370 Enable MOLS for molecules containing fixed atoms400 GV, importance sampling500 GV, source CT number tracking for Maestro project facility properties510 Do not enforce properties dependencies (i.e., do not clear properties when the structurechanges) In Embrace calculations it is turned on by default. Use arg4 of MBAEto turn it off.511 GV, the process for recording properties512 Do not add dependencies to MacroModel Properties that lack them.513 Record energy components in the output structure file. This flag is on by default; useDEBG 514 to turn it off.514 Do not record energy components in output structure file. Turns DEBG 513 off.520 Basic reporting for Automatic setup (AUTO)521 GV, reporting for Automatic setup (AUTO) and turn on DEBG 520530 Record the structure for each molecule in both solvents for LOGP calculations in theoutput structure file531 GV, for LOGP calculations550 GV, MBAE555 GV, LOOP570 Don’t turn on MMSYM_IN_PLACE when a fixed or frozen atom is added. The use ofDEBG 570 is not recommended because mmsym comparisons which are not done inplace translate and rotate the system without taking into account fixed or frozenatom positioning, resulting in distorted structures.601 Turn off writing to output structure file unless explicit WRIT is usedMacroModel 9.7 Reference Manual 147