Mixing rules only apply when no specific parameters for an interaction
are provided. "Gromacs FF" is mostly GROMOS87 (i.e., don't use it for
new runs), which has a handful of exceptions from the standard
combination rules.
What do you mean by "new runs"? And why not use it? Parameters are too
outdated or something? They don't work?
In Gromacs it would actually work fine to _only_ list the exception
interactions, and rely on combination rules for the rest, but since
GROMOS specifies it as a huge matrix of all combinations it is easier
to just copy it.
Cheers,
Erik
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