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JuliaMolSim / Molly.jl

Molecular simulation in Julia
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Boundary Conditions #167

Open StanleyN1 opened 4 months ago

StanleyN1 commented 4 months ago

I was wondering if Molly had alternative boundary conditions to periodic such as reflecting boundary conditions?

How are pairwise interactions calculated if there are no Ewald sums implemented? Are the pairwise distances in the original simulated box used in calculating the Coulombic potential?

jgreener64 commented 4 months ago

No, at the minute just periodic (cube/triclinic) and infinite boundaries.

We use the minimum image convention to calculate the closest distance from the 27 adjacent periodic images, see vector.