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
On 17/01/2012 7:32 PM, Thomas Schlesier wrote:
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
> > sho
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 t
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