QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: KHipps on March 3, 2023, 21:14

Title: Adding molecules not in fragment list
Post by: KHipps 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