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

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 omit the > uncharged solvent from the

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

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 omit the uncharged solvent from the long-ranged coulomb-calculation (PME) it would save much time. Or is the

Re: [gmx-users] 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 solvent-molec

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

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 solvent-molecules have a zero charge. I noticed that for a si