MacroModel Reference Manual - ISP

Chapter 4: Operation CodesFMNR has already been reduced to less than about 10 kJ/mol . Å, a value in the range0.1 to 1 Å is a good starting point. Provided the gradient is already reasonably low(for example, by virtue of an earlier conjugate-gradient minimization with “loose”convergence), this option permits convergence to a saddle point, since FMNR actuallytends toward singularities of any sort, not just minima.Note:arg6arg7arg8This variable does not affect minimization when used for TNCG minimization(arg1=9) and the original line searcher (arg2=1).TNCG Hessian cutoffDefault is 0.5 kJ mol –1 Å –2 . Smaller values (e.g., 0.1, 0.01) slow down the iterationsbut improve the convergence properties of the method.Maximum movement (Å) before nonbonded updateSet to a small number (e.g., 0.1) for frequent updates. Default (0.0) gives an updatefrequency which is a function of the van der Waals cutoff distance but is minimally0.5 Å.Reporting interval0 (Default.) No intermediate reporting, unless DEBG 1 has been specified.nn>0 If n is an integer, report the energy, RMS gradient, and the RMS atomic movementevery n steps. If n is not an integer, then the maximum atomic movement andthe maximum absolute gradient component are reported, in addition to the reportingof energy, RMS gradient, and the RMS atomic movement. Overrides reportinginterval set by DEBG 1.CONV — minimization CONVergence criterionThe batch minimizer uses default derivative convergence criterion at a value of 0.05 kJ/Å-mol(ca 0.01 kcal/Å-mol) if no CONV command is used.arg1Type of criterion0 Iterate until max number of iterations has been achieved.1 Energy convergence.2 Derivative convergence (default if no CONV record appears).3 Movement convergence.MacroModel 9.7 Reference Manual 55