A summary of the question or discussion topic.
Since we are adding mixing rules to the foyer XML files, do we also want to add fixed bonds and angles variable/info to XML files, designed tail corrections, and LJ/could short-range cutoffs?
For example, some of the TraPPE FF linear molecules have are semi-flexible (fixed bonds, but not fixed angles). While some of the rings are either totally fixed or totally flexible, depending on who fits the FFs.
This is not an urgent task, but it may help minimize user differences in some cases.
A summary of the question or discussion topic.
Since we are adding mixing rules to the foyer XML files, do we also want to add fixed bonds and angles variable/info to XML files, designed tail corrections, and LJ/could short-range cutoffs?
For example, some of the TraPPE FF linear molecules have are semi-flexible (fixed bonds, but not fixed angles). While some of the rings are either totally fixed or totally flexible, depending on who fits the FFs.
This is not an urgent task, but it may help minimize user differences in some cases.