MacroModel Reference Manual - ISP

Chapter 4: Operation Codesarg2 Line-search control for second-derivative methods (arg1=4 or 9)0 No line searching (best choice).1 Line searching on.arg3Maximum number of minimization iterationsarg4 Number of Monte Carlo cycles (default: 100)arg5Initial temperature (K)0.0 Metropolis sampling will not be done; every structure will be used as the next startingpointarg6Final Temperature (K)0.0 Continuous sampling at the arg5 temperature will be done throughout the run. If anonzero temperature is supplied, cooling from the arg5 to the arg6 temperature willbe carried out during the run. This slow cooling is equivalent to simulated annealing.arg7Step size bufferAs in MINI arg5.arg8TNCG Hessian cutoffAs in MINI arg6.MCNV — Monte Carlo Number of VariablesThis command resets the degrees of freedom (number of torsion angles varied plus number ofmolecules moved in space) altered in a single search step. If this command is not used, thevalue is taken from arg3 of the MCMM command. This command overrides the MCMM arg3.For MCMM on single unsymmetrical molecules, we find it best to specify the range as 1 to N,where N is the number of variable dihedral angles, when TORS commands are being used. It isbest to use a range of values, rather than a single value. When MOLS is being used, N should beincremented by one. When ZMAT is being used, N should take account of all degrees offreedom.Used with MCMM, MCSD, MCLO, IMPS, and SPMC commands.MacroModel 9.7 Reference Manual 109