QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: tada on July 29, 2019, 08:58
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I am trying to simulate the interaction between a slab of hydroxyapatite and a peptide using force field calculation in Quantum ATK
When I try to create the script, I get this message:
TremoloX: There is no parameter set for the C-Ca-H-N-O-P-S compound.
The BrennerCalculator has no parameters for Calcium.
The EMTCalculator has no parameters for Carbon.
Where can I get the missing data?
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Dear tada,
you might want to search the literature for force-fields including parameters for all the species you are interested in.
If these are available, you can add them to the force field, or even create a custom force field from scratch, by using the TremoloX potential editor.
Best regards,
Daniele