[gmx-users] mixing rules for LJ parameters?
n-winter at northwestern.edu
Tue Dec 19 20:35:10 CET 2006
> 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outdated or something?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.
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