Very Helpful. That's about what I was thinking, just stuck in my head (and
very new at this too). Thanks for the help!
Jonathan
On Tue, May 7, 2013 at 6:09 PM, Jesper Sørensen <jesorensen.ucsd.edu> wrote:
> That is really a choice you have to make. I did use the EPW E atom in the
> atom count for the TIP4P/EW water model, but arguments can be made for only
> including "real" atoms also. I included it because it figures into the
> potential energy.
> Boost levels and values are still arbitrary - there are good rules of
> thumb for sure, but not a single right answer.
> The effect of not including them in your calculation of where to set the
> boost level, is simply a smaller boost compared to if you include them. If
> your boost is already aggressive then that might be okay, but if you are on
> the lower side, the boost might not be enough to really enhance the
> sampling to the regions of interest. Make sense?
>
> Best,
> Jesper
>
>
> On May 7, 2013, at 2:01 PM, Jonathan Gough <jonathan.d.gough.gmail.com>
> wrote:
>
> > One uses the total atoms when setting paramaters. If your using the
> TIP4P
> > solvent model, should you include the EPW E atom in to total atom count?
> >
> > I'm assuming yes, but I figured I aught to check. ( the paper used TIP3P)
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Received on Tue May 07 2013 - 15:30:03 PDT
