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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.
The text was updated successfully, but these errors were encountered:
mlund
changed the title
cell list for nonbonded interaction
All cell list neighbour search for non-bonded interactions
Dec 21, 2019
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
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:
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.The text was updated successfully, but these errors were encountered: