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 optional | 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. | ||
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.