MacroModel Reference Manual - ISP

Chapter 4: Operation Codesmore negative indicates a maximum of some sort (e.g., a saddle point). We advise listing thevibrational frequencies (MTST command) to be sure that arg7 is appropriately set if there aremore than 6 skipped frequencies or if there are any large negative (imaginary) frequencies.If there are 3 or more noncollinear fixed or frozen atoms, net rotations and translations are notpermitted and the first 6 modes correspond to either intrasystem vibrations or, in the case offixed atoms, mixed intrasystem/restraining force vibrations. If frozen atoms are used and fixedatoms are not then the first 6 modes are purely intrasystem and thus should contriubute to thevibrational terms. In such cases arg4 should be set to a value less than 0 to instruct the programnot to automatically skip the first 6 vibrational modes (unless they are less than arg7 or 2 cm –1if arg7 is 0).RRHO can only be used after a MINI or ELST command. RRHO cannot be used with the MULToption or during a Monte Carlo conformational search.The command can be used only on fully minimized structures having MAXFV or fewer atomsif vibration is being considered. For a discussion of MAXFV, see Section 1.4 on page 9.arg1Print mode0 Summary of S, C v , and G to log file (default).1 Detailed listing of thermodynamic parameters to .mmo file and summary of S, C v ,and G to log file.arg2Calculation mode0 Translation, rotation, and vibration (default)1 Rotation and vibration only2 Translation and rotation only3 Translation and vibration only4 Translation only5 Rotation only6 Vibration only60MacroModel 9.7 Reference Manual