https://cyana.org/w/index.php?action=history&feed=atom&title=CYANA_Macro%3A_vtfminCYANA Macro: vtfmin - Revision history2026-04-09T16:16:38ZRevision history for this page on the wikiMediaWiki 1.45.1https://cyana.org/w/index.php?title=CYANA_Macro:_vtfmin&diff=5684&oldid=prevAdmin: 1 revision2009-01-29T11:27:00Z<p>1 revision</p>
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== Parameters ==<br />
<br />
; levels=''string'': (default: ''all levels'')<br />
; steps=''string'': (default: 150,400)<br />
; flatsteps=''string'': (default: 50,100)<br />
; tf<br />
<br />
== Description ==<br />
<br />
Performs a standard variable target function minimization (Guntert et<br />
al., 1991a) starting at minimization level L1 and ending at minimization<br />
level L2.<br />
At each of the lower levels (i.e. those below L2) N1 minimization steps<br />
are performed, the minimization is stopped if n1 steps failed to decrease<br />
the target function by at least 1%, and the steric repulsion is considered<br />
only for the heavy atoms. The weight for steric lower limits is 0.2.<br />
At minimization level L2 three times N2 minimization steps are performed,<br />
the minimization is stopped if n2 steps failed to decrease the target<br />
function by at least 1%, and the steric repulsion is considered for all<br />
atoms. The weight for steric lower limits is 0.2 for the first N2<br />
minimization steps, then it is increased to 0.6 for the following N2<br />
minimization steps, and to 2.0 for the final N2 minimization steps.<br />
If the option tf (and none of the other parameters) is given, the final<br />
target function value is calculated, without performing any minimization.</div>Admin