CalCraven

Guessing this never was able to be implemented. This is at the top of the wishlist though.

@uppittu11 Is this still a wishlist item or something you would be willing to implement. Lot's of these old issues are related to packmol issues, and something might have to...

Is this still an issue? I haven't seen it when writing out `.gro` files, but not sure of any specific PR's that addressed it.

Is this related to the coarse-grained naming convention? What code can replicate this behavior?

We need to resolve this issue (only a year later). This is a pretty important one to anyone using these systems. I'm marking this as high priority, and bringing it...

We would need someone with that information here. @chrisiacovella do you have that info anywhere?

@ramanishsingh did this ever get addressed? Or did you figure out a workaround?

In terms of getting this PR merged (2 years in the future), I think the simplest step is to follow @mattwthompson and just use a simpler molecule. @uppittu11 or @rwsmith7531...

This is simple enough, just would need to use `box.xy`, `box.xz`, and `box.yz` components for this comparison.

I think this is an issue with your forcefield. Do you expect this to be an overall neutral molecule? If so, some of the SMARTS you're using to match atomtypes...