[gmx-users] Re: Is there a way to omit particles with q=0, from Coulomb-/PME-calculations?

On 17/01/2012 4:55 AM, Thomas Schlesier wrote: Dear all, Is there a way to omit particles with zero charge from calculations for Coulomb-interactions or PME? In my calculations i want to coarse-grain my solvent, but the solute should be still represented by atoms. In doing so the

[gmx-users] Re: Is there a way to omit particles with, q=0, from, Coulomb-/PME-calculations?

Thanks Carsten. Now i see the problem. Hi Thomas, Am Jan 17, 2012 um 10:29 AM schrieb Thomas Schlesier: But would there be a way to optimize it further? In my real simulation i would have a charged solute and the uncharged solvent (both have nearly the same number of particles). If i could