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Add cell list neighbour search for non-bonded interactions #162

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mlund opened this issue Jul 4, 2019 · 0 comments
Open

Add cell list neighbour search for non-bonded interactions #162

mlund opened this issue Jul 4, 2019 · 0 comments

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@mlund
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mlund commented Jul 4, 2019

Currently the only way to skip interactions is to use a group-to-group based cutoff for molecular groups. This is inefficient for small molecules, of if atomic groups are in use. The idea is to implement a cell list where particles and particle mass centra are assigned to a grid point. A basic structure for this already exists.

Things to consider:

  • who holds the cell list (space, nonbonded?)
  • periodic boundaries or not
  • updating (particle movement, volume scaling)

The Aboria library is a particle container, i.e. corresponding to our std::vector<Particle> and implements for neighbour list routines. It requires boost, though.

@mlund mlund added this to the future release milestone Jul 4, 2019
@mlund mlund changed the title cell list for nonbonded interaction All cell list neighbour search for non-bonded interactions Dec 21, 2019
@mlund mlund changed the title All cell list neighbour search for non-bonded interactions Add cell list neighbour search for non-bonded interactions Dec 21, 2019
@mlund mlund modified the milestones: Version 2.4.0, Version 2.5.0 Feb 11, 2020
@mlund mlund modified the milestones: Version 2.5.0, future revision Mar 27, 2021
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