[Dock-fans] inv_a error

Jose R. Valverde jrvalverde at cnb.csic.es
Thu Jan 19 01:50:15 PST 2012


Hi all,

	I am running a dock job using Zou GB/SA scoring, and I keep getting
a number of errors in each pose calculation, all of the kind

	Pure ligand inv_a error: 46     -20.749
	Receptor on ligand inv_a error: 33      -24.7508

	I suspect this means the calculation results will be wrong and 
should not be used. Right? Or is this just an informative message that
can be disregarded?

	In any case, can anybody help me identify what is the likely cause 
and what should I do to correct it?

				j

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