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=Σiδti starting from an assigned initial coordinate X(0) on basis of a gradient fk=δE / δxk 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, . . . , xn) of existence of a local extremum, in case of reaching a local extremum abort
processing and / or select a new initial coordinate and proceed further from step a) c) Calculating at each iteration
time step δti F=(fxk) and (k=1, . . . ,n) representing a global
force vector field acting in the spatial coordinates, V=(vxk) representing a
velocity vector field, P=F·V representing
power Setting V=(1−α)×V+α×(F / |F|)·|V|α is a dimensionless variable and amounts a given initial value αstart at first iteration
time step In case of P<0: V is set to zero, α becomes αstart, δti will be reduced and return to step b) In case of P≧0: Analysing whether the number of conducted iteration steps since the last detected case of P<0 exceeds a given minimum number Nmin, in case of “no” returning to step b) and in case of “yes” increasing δti, decreasing α and return to step b).