[gmx-users] Difference between the electrostatic treatments PME/Cut-offs and Reaction Field
mark.j.abraham at gmail.com
Thu May 30 10:14:50 CEST 2013
No charges = no problem. You can trivially test this yourself with mdrun
-rerun ;-) Manual 4.1.4 talks about what RF is doing.
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
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