foyer
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mosdef-hub
A package for atom-typing as well as applying and disseminating forcefields
Related to #224, it would be useful for us to improve amount of SMARTS functionality we test. We get pretty good coverage in the basic SMARTS unit tests and while...
We should try to avoid bugs like #221 by checking that type's masses are similar to the atomic mass of the element. This would be limited to atomistic systems. I'm...
Lets use this issue to discuss adding `unyt` to foyer. What is the use case for it? If mbuild does the writing and unit conversions, then maybe we don't need...
I don't think we've tested residue-based atomtyping of templates that are bonded to each other, i.e. monomers in a polymer. Maybe it works now but I would guess it doesn't....
We only have one here but it's the same idea as in mbuild https://github.com/mosdef-hub/mbuild/issues/502
OpenMM has the functional forms here: http://docs.openmm.org/latest/userguide/theory.html#standard-forces We should also include the functional forms somewhere in our documentation since the Foyer XML is a super set of the OpenMM fields...
So adding double bonds (ie `C=O`) I guess this is low priority because by defining the coordination of atoms this is implicit? If we wanted to add this, from what...
Especially regarding Issues #176 and #174 https://github.com/mosdef-hub/forcefield_template
I thought we had this written down but I can't find it.
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A package for atom-typing as well as applying and disseminating forcefields