David L. Mobley

As discussed, I would just browse through it and see how ParmEd is used, then make sure we can (or eventually will be able to) do the same kinds of...

It seems like at some level you're asking about two things here: 1) Philosophically, what our terminology ought to be (is a "virtual site" a single particle/single site, or multiple...

@CompRhys - depending on whether/how much effort you want to put in to this, it's possible we could set up a call to kind of walk you through what would...

This is odd; I will have to think about this more, but it's not obvious to me that we should ever have 90/270 degree phase angles (unless we have both...

For the record, we have ongoing conversations about this. After discussion in a meeting last week, we more or less concluded that: 1) 90 or 270 phases can sometimes make...