[gmx-users] Difference between the electrostatic treatments PME/Cut-offs and Reaction Field

[Dr. Vitaly Chaban]

Hmmm...

And what does the observed difference look like, numerically?





On Thu, May 30, 2013 at 10:14 AM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> No charges = no problem. You can trivially test this yourself with mdrun
> -rerun ;-)  Manual 4.1.4 talks about what RF is doing.
>
> Mark
>
>
> On Thu, May 30, 2013 at 6:38 AM, Dallas Warren <Dallas.Warren at monash.edu
> >wrote:
>
> > In a system that has no charges, should we observe a difference between
> > simulations using PME/Cut-offs or Reaction Field?
> >
> > >From my understanding there should not be, since there are no charges
> > which treatment you use shouldn't' make a difference.
> >
> > However, it does and I am trying to work out why.
> >
> > Any suggestions on the reason?
> >
> > What is it that Reaction Field is doing, does it influence anything other
> > than long range charge interactions?
> >
> > Catch ya,
> >
> > Dr. Dallas Warren
> > Drug Discovery Biology
> > Monash Institute of Pharmaceutical Sciences, Monash University
> > 381 Royal Parade, Parkville VIC 3052
> > dallas.warren at monash.edu
> > +61 3 9903 9304
> > ---------------------------------
> > When the only tool you own is a hammer, every problem begins to resemble
> a
> > nail.
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