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General Questions and Answers / missing parameter set for force field calculations
« on: July 29, 2019, 08:58 »
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?
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?