Author Topic: missing parameter set for force field calculations  (Read 120 times)

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Offline tada

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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?

Offline Daniele Stradi

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Re: missing parameter set for force field calculations
« Reply #1 on: July 30, 2019, 08:48 »
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