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GRAUto :

(No arguments) This flag instructs QS to attempt to determine the parameters for the electron density and molecular transform calculations automatically. QS will open the file containing the input reflections (DATA keyword) and will determine the maximum resolution of the data present in this file. It will then set the maximum acceptable grid spacing to 1/4th of data resolution (keyword MAXGridspacing above) and will try to determine a value for SCALE assuming that at least 48 MBytes of physical memory can be safely allocated and that the minimum acceptable value for SCALE is 4.0. The values determined by GRAUto are not necessarily optimal for your environment, so beware.



NMG, January 2005