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Jump in electric field while testing against BEAST

Open TimHRO opened this issue 5 months ago • 1 comments

While following the application example from your documentation I observed a jump in the electric field. If my points_cartNF is defined as

ϑ = range(0.0, stop=0.999999999999999π, length=18) # 10° steps ϕ = range(0.0, stop=0.9999999999999992π, length=36) # 10° steps P = [point(cos(φ) * sin(θ), sin(φ) * sin(θ), cos(θ)) for θ in ϑ, φ in ϕ] points_cartNF = P .* r

the test against BEAST results in 1.034% relative error. With one additional 9 (moving towards π and 2π) I experienced a jump in the electric field at critical points.
The relative error increases over 100%.

TimHRO avatar Jan 10 '24 14:01 TimHRO