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Classic molecular dynamics data structure implemented in Rust.

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Example

Cell lists or cell linked-lists are classic data structure used in molecular dynamics to reduce the computational cost of finding all interacting pairs within a given cut-off from O(N^2) to O(N). It can be used together with Verlet neighbor lists.

This crate include cell_list and cell_list_3d_points.

cell_list is a generic implementation of the structure that does not store a any source data and does not know anything about the 3D nature of the problem.

cell_list_3d_points includes a reference to the points array and require simulation volume parameters to build the structure.

Refs

Allen; Tildesley. Computer Simulation of Liquids.

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Classic molecular dynamics data structure implemented in Rust.

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