Caitlin Bannan
Caitlin Bannan
That makes sense to me, it isn't a high priority, but I think it would be nice to have the issues here cleaned up before the smarty paper comes out.
Are united-atoms always the same combination of atoms or are they something we're going to learn? I'm not very familiar with united atoms so I'm trying to understand when they'd...
Sorry I didn't respond to this sooner. I've been thinking about how we might want to use these in the long run. I'm assuming that eventually we might want to...
> Is it just a bookkeeping device? If so, I think we're on the same page. Yes, I think we're on the same page here @jchodera Thanks for clarifying with...
Assuming it doesn't break current uses it seems like it makes more sense to extend the NonbondedForce. This seems more logical to me than having multiple generators that create specify...
@davidlmobley Yes, that answers my question, I think having the forcefield tools check for 3D coordinates seems the best option. SMIRKY uses the same tools so it would fail if...
Did we find a way to check for 3D coordinates with openeye? I was google searching for a way to do it and this was about the 4th result.
Yes, I meant to put a [WIP] on this when I realized there was something up with the tests. The only coverage I've done was with pytest and directly to...
For the record this is trying to address #262 and #264
I've been revisiting my github PRs and Issues and found this. I think it would be good for our (mine and @camizanette 's) portfolios for this to not be failing....