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2009-01-29T11:26:59Z

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== 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.

CYANA Macro: redac - Revision history

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