MacroModel Reference Manual - ISP

Chapter 4: Operation Codesarg2Extent of convergence (kJ/Å-mol)0 1.01 0.1n 10 –narg5 Real number extent of convergence (kJ mol –1 Å –1 )Overrides arg2 value.MWRT — Minimization WRiTeChained minimizations (on the same structure) can be run using the MWRT opcode. Followingan MWRT command with arg1=0, information on the subsequent MINI commands is storedwithout actually performing them. After a second MWRT command with arg1=1, the optimizationsbegin at the next instance of a MINI command. The program performs all the previouslystored MINI commands followed by the current MINI command sequentially, until convergenceis attained (as defined by the CONV opcode). If convergence is obtained before the storedMINI commands are completed, the remaining MINI commands are skipped. This capabilityallows you, for example, to start a minimization with a steepest-descent minimizer and endwith a full matrix Newton Raphson minimizer. MWRT can be used in conformational searches ormultiple minimizations. A maximum of 11 MINI commands can be chained using this opcode.arg1Enable writing of MINI commands0 Store MINI commands without doing minimizations until arg1 =1 is encountered.1 Run stored minimizations starting at the next MINI command.MTST — Minimization TeSTThis command computes the first and second energy derivatives for a minimized structure andreturns the first derivative root-mean-square value and test for imaginary vibrational modes,indicating whether the current structure is a minimum, a saddle point or something else. Theprocedure operates by counting the number of frequencies less than arg5 (default = 2 cm –1 )beyond the lowest 6 which correspond to free translation and rotation in a minimized structure.Results are written to the log file.Limitations:• MTST cannot be used during a MULT run.• MTST can only be used after a MINI command, unless DEBG 211 is used and MTST followsan ELST command.56MacroModel 9.7 Reference Manual