CYANA Macro: redac

Parameters

name=string (required)

schedule=string

(default: 0.4,0.0,0.0)

structures=integer

(default: 50)

steps=string

(default: 150,400,800)

minimizer=string

(default: vtfmin)

Description

Performs REDAC cycles (Guntert & Wuthrich, 1991) with n structures according to the given schedule. Overview and angle files of every cycle are written to the files "name*.ovw" and "name*.ang" where the asterisk is replaced by "a", "b", "c" etc. for successive cycles. The schedule is a comma-separated list of ang_cut values that will be used to generate redundant dihedral angle restraints. Structures are calculated using the given macro for minimization. This macro must accept the same parameters as the standard variable target function minimization macro, vtfmin. A zero or negative ang_cut value means that no redundant angle restraints will be generated in this cycle. The next cycle will therefore use the original angle restraints to minimize the current structures on the last level during N3 iterations. Otherwise, i.e. if ang_cut was positive in the previous cycle, structures will be calculated using N1 and N2 minimization steps at intermediate levels and at the final level, respectively.

redac er2 schedule=1.0,1.0,0.4,0.0,0.0 50 In the first cycle, 50 structures are calculated with the original restraints and angle restraints are generated with ang_cut = 1.0. After this, new structures are calculated three times using the previously generated restraints. No new angle restraints are generated the third time. Finally, the structures are minimized on the last level. In this cycle too, no angle restraints are generated.