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SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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Efficiency in `vdw_energy`? #188

Closed eahenle closed 2 years ago

eahenle commented 2 years ago

The developer of https://github.com/m3g/CellListMap.jl (@lmiq / @m3g) points out that vdw_energy is potentially inefficient if applied repeatedly to collections of unchanging coordinates. It may be worth working these CellListPair objects in to the simulation code, such that pairwise distances are updated on-demand. Food for thought.

eahenle commented 2 years ago

@views can probably help efficiency here (and maybe other places)