Developers.Variables.optimize

Variable "optimize" in MolDynSim

This variable specifies details of the geometry optimization in our mol_Optimize.m MATLAB function. It is a structured variable that should initially contain the following fields:

field	description
Display	Level of display, e. g., 'off', 'iter', 'final', 'notify' (character string)
MaxFunEvals	Maximum number of function evaluations allowed
MaxIter	Maximum number of iterations allowed
TolFun	Termination tolerance on the function value
TolX	Termination tolerance on coordinates q;