CYANA Macro: calc all: Difference between revisions

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== Parameters ==
== Parameters ==


; structures=''integer'': (default: 0)
; structures=''[[structure selection]]'': (default: 0)
; command=''string'': (default: anneal)
; command=''string'': (default: anneal)
; serial
; serial

Revision as of 10:53, 13 August 2009

Parameters

structures=structure selection
(default: 0)
command=string
(default: anneal)
serial
broadcast

Description

Calculates a group of structures using the given command (optionally with parameters) for each individual conformer. If the number of structures is specified, the calculation will be performed starting from the given number of random start conformers; otherwise the calculation is performed for all selected structures. Structure calculations are performed in parallel, if possible, unless the option serial is given. Optionally, the selected structures are first broadcast (sent) to all processes of a parallel calculation.