Author Topic: Adding molecules not in fragment list  (Read 168 times)

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Offline KHipps

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Adding molecules not in fragment list
« on: March 3, 2023, 21:14 »
I am doing adsorption calculations of complex organic molecules that are not in the fragment data base and take too long to construct with the builder.  I have DFT optimized VASP structures as CONTCARs that I can load into the builder. 

How do I add these to a slab to do surface calculations?

Is there some way to add to the fragment data base?

Thank you