Given that the shape of the curve does not match exactly the shape expected by the ewald (or other long range solver) is there expected to be an energy discontinuity at the cutoff distance?

thanks much

matthew

Given that the shape of the curve does not match exactly the shape expected by the ewald (or other long range solver) is there expected to be an energy discontinuity at the cutoff distance?

thanks much

matthew

Given that the shape of the curve does not match exactly the shape

expected by the ewald (or other long range solver) is there expected to be

an energy discontinuity at the cutoff distance?

not more than for coul/long. the point of using ewald summation is to

dampen the coulomb in real space so much that at the cutoff the

energy/force is negligible and then add what was subtracted away to the sum

of interactions computed in reciprocal space (which has the nice side

effect, that the kspace sum converges more quickly).

axel.