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
