CYANA Macro: calc all: Difference between revisions

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== Description ==
== 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.
Calculates a group of structures using the given ''command'' (with optional ''parameters'') for each individual conformer. If the number of ''structures'' n is specified, the calculation will be performed starting from n random start conformers; otherwise the calculation is performed for all selected structures. Structure calculations are performed in parallel, if possible.

Latest revision as of 14:43, 12 January 2010

Parameters

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

Description

Calculates a group of structures using the given command (with optional parameters) for each individual conformer. If the number of structures n is specified, the calculation will be performed starting from n random start conformers; otherwise the calculation is performed for all selected structures. Structure calculations are performed in parallel, if possible.

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