Should we remove the long-range electrostatics section?
Closed this issue · 4 comments
@davidlmobley, you actually address some of this topic in your electrostatic interactions section. Do we want to go into any more detail on this in a separate section? Or maybe include a little more detail in your section?
In my opinion, we delete the section. Additionally, you don't need to extend what you wrote as long as you make your citations more specific to exact book chapters and sections. It's a complicated issue and we don't want to get stuck going too far in depth.
That sounds fine to me; I don't totally see why a different section would be needed, except perhaps maybe we need to get into issues about how to select appropriate parameters for using these in practice?
Maybe. But doesn't this vary somewhat with the implementation and MD package used? In my experience all of the MD code manuals say something along the lines of, "Don't touch the Ewald parameters unless you really know what you're doing." I'm not certain, but in some cases I think combinations of parameters are chosen to optimize efficiency within a certain assumed error tolerance. At least that's the impression I get from GROMACS and AMBER.
@avisekdas - Did you have something else in mind for the long-range electrostatics section?
I was thinking mainly that Michael Shirts had a paper, I believe, which showed how to play with these if you really want to -- basically, start with something "definitely correct" and see if you can find a faster combination of settings which still gives the same answer.
Looks like we have a nice section on this now, so I'm closing this issue.