CYANA Macro: calc all

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.