Forum General > Miscellaneous

Turbomole to cif conversion ?

(1/1)

scope:
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

Navigation

[0] Message Index