CYANA Macro: calc all: Difference between revisions
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== Parameters == | == Parameters == | ||
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== Description == | == Description == | ||
Calculates a group of structures using the given command (with | 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. | ||
parameters) for each individual conformer. If the number of structures | |||
is specified, the calculation will be performed starting from | |||
start conformers; otherwise the calculation is performed for all selected | |||
structures. Structure calculations are performed in parallel, if | |||
possible. | |||
Revision as of 14:59, 6 August 2009
Parameters
- structures=integer
- (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.