Efficient Neighbor Search Considering Motion

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Ephraim Bryski
Ephraim Bryski on 9 Jan 2021
Edited: Ephraim Bryski on 9 Jan 2021
Hi. I'm using MATLAB to analyze the results of a molecular simulation of silica done on LAMMPS. I'm currently using rangesearch() to determine the bonds between atoms (I call atoms within a certain distance bonded). However, this can be very computationally intensive and can take a long time to run. I was wondering if I could use the fact that the atoms are moving to determine the nearest neighbors based on the nearest neighbors in the previous frame. Would there be a way of doing this, and would it make it more computationally efficient? Thanks.

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