CYANA Macro: vtfmin

Parameters

levels=string

(default: all levels)

steps=string

(default: 150,400)

flatsteps=string

(default: 50,100)

tf

Description

Performs a standard variable target function minimization (Guntert et al., 1991a) starting at minimization level L1 and ending at minimization level L2. At each of the lower levels (i.e. those below L2) N1 minimization steps are performed, the minimization is stopped if n1 steps failed to decrease the target function by at least 1%, and the steric repulsion is considered only for the heavy atoms. The weight for steric lower limits is 0.2. At minimization level L2 three times N2 minimization steps are performed, the minimization is stopped if n2 steps failed to decrease the target function by at least 1%, and the steric repulsion is considered for all atoms. The weight for steric lower limits is 0.2 for the first N2 minimization steps, then it is increased to 0.6 for the following N2 minimization steps, and to 2.0 for the final N2 minimization steps. If the option tf (and none of the other parameters) is given, the final target function value is calculated, without performing any minimization.