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

Dallas Warren Dallas.Warren at monash.edu
Thu May 30 06:38:12 CEST 2013

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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