XML tag

Question

XML tag

Closed this issue 7 years ago · 4 comments

@bannanc - I thought I'd fixed this at one point, but the XML tags here are back to using SMIRFF rather than SMIRNOFF. Can you check the conversion script on openforcefield repo and make sure it's inserting the correct tags, then get this switched to SMIRNOFF? (Both are recognized by ForceField during this transitional period)

Answer 1 · 2017-05-01T18:21:17.000Z

Yes, I'll look into this, it is probably the conversion script or the template.ffxml in openforcefield. I can add this to the open PR

Answer 2 · 2017-05-03T22:15:17.000Z

@davidlmobley
I just got to looking at this, I'm not seeing SMIRFF anywhere, can you point to where the tag you were concerned about was?

Answer 3 · 2017-05-03T22:16:37.000Z

@davidlmobley
Note - I realized today that I forgot to put the new smirff99Frosst into the openforcefield/data/forcefield/ directory, I'm going to open a separate pull request to fix that in the openforcefield repo. Is it possible that was the ffxml file you were looking at?

Answer 4 · 2017-05-03T22:45:53.000Z

Maybe, yes. I obviously messed something up as the word SMIRFF appears to not show up anywhere on this repo other than in issues, @bannanc . Sorry.