Abstract: The invention relates to a Method for calculating a local extremum, preferably a local minimum, of a multidimensional function E(x1, x2, . . . , xn) which is interpretable as a function of potential energy with spatial coordinates (x1, x2, . . . , xn), using an iteration process based on a molecular dynamics based quenching method comprising the following steps: a) Calculating a trajectory X(ti) at discrete times ti=?i?ti starting from an assigned initial coordinate X(0) on basis of a gradient fk=?E/?xk with k=1, . . . ,n and a time derivatives of the coordinates vk=dxk/dt using fxk=mxk dvxk/dt in which mxk represent masses at the spatial coordinates and vxk=dxk/dt represents velocity b) Performing a molecular dynamics based quenching method for analysing said function E(x1, x2, . . .