Skip to content

Pathway to adding missing elements? (e.g. Mg, Si) #26

Answered by mattwthompson
orionarcher asked this question in Q&A
Discussion options

You must be logged in to vote

For background and for anybody who is just coming across this topic, (@orionarcher I figure you're already aware of the this) the official stance on adding these elements into the mainline OpenFF force fields is currently something like Mobley's comment here. I'm not sure we have a policy in place for external contributions like if you were to train Mg and Si parameters; this sounds like one of those "good problems" one wishes to have one day.

For anybody else who wants to build off of a mainline OpenFF force field (Parsley, Sage, sometime later to include Rosemary and Thyme) and make their own SMIRNOFF force field using OpenFF tools, I think there are generally two categories of solution…

Replies: 2 comments 2 replies

Comment options

You must be logged in to vote
2 replies
@orionarcher
Comment options

@mattwthompson
Comment options

Answer selected by orionarcher
Comment options

You must be logged in to vote
0 replies
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Category
Q&A
Labels
None yet
3 participants