David L. Mobley

I think the answer to your last question is probably yes; and shouldn't we always have an electrostatics tag in the final force field we are applying?

Yes, at some level this is a cheminformatics problem and my/our preference for this has been that we depend on the cheminformatics engines for this since there are deep issues...

Also a fan of raising an exception for radicals; let me know if you need anything from me to move this forward.

I don't see anything "sudden" which is big; from what I can tell from a cursory look it is a bunch of "modest" sized molecule sets and other test sets...

Seems like the right way to deal with this is to not package/install things which are not needed. Someone who doesn't want to do more than assign parameters doesn't need...

I've used that before too.

If you do decide to head this direction, @DNA2RNA , please keep us posted as having a worked example would probably help us get something halfway decent working. As a...

Sorry for the huge delay, but what the normal approach is for modified sidechains, etc., is to chop the sidechain off of the backbone, cap with a methyl, then charge/parameterize...

I am confused about how a `.frcmod` file gets involved here. In my view the priority is to ensure we end up with correct `.prmtop` files (which it sounds like...

OK. So this is in the context of *applying parameters to specific systems*. I think it's important to be clear on that, as that IS something potentially achievable, whereas exporting...