Author Topic: Turbomole to cif conversion ?  (Read 6724 times)

scope

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Turbomole to cif conversion ?
« on: August 08, 2007, 06:54:32 PM »
Hi everybody,
I´d like to scan my user´s calculations and automatically add the resulting geometries (along with some meta-information like "username", "directory", "method", "basis-set" and so on...) to a database. For convenience, I´d like to run this on cambridge soft´s CSD/conquest. That thing accepts only .cif as input (which is perfectly fine because it leaves enough room for all that meta-data).
So the question is, does anybody have a conversion script that converts turbomole-format cartesians to cif-format (possibly copying them into an otherwise "empty" cif-file) ? It shouldn´t be hard to do but I´m trying to save me some time :-)

Thanks and cheers,
Nils