Probelms using PPPM & comparison of Ewald and PPPM

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1

Axel has commented on this before.
Generally there is no need to set the dielectric constant
explicitly, I believe.

Steve

2

Yes, leave the dielectric constant at 1 if you've got explicit water. A value around 80 for the dielectric constant would only be needed if you want a very simple implicit water background.

Paul

3

I’m wanting a simple explicit water so 80 is the choice for me.

Cheers

Sam

4

No, it is not. Axel.

5

Oh. So 1 is the choice for me?