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Agreed. Currently if custom mixing rules are used, the user must specify all pairwise interactions, even if the majority of them are standard geometric or LB. I think it would be a nice feature to allow the user to only specify the custom interactions, and then infer/write out the other pairwise interactions from the underlying Parmed Structure.
Bug summary
Custom mixing rules do not currently use
unyt
. We need to reformulatethe
custom_mixing_dict
to use theunyt
package.The text was updated successfully, but these errors were encountered: