CYANA Macro: calc all

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.