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Self-avoiding walk/overlap check #281

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chrisiacovella opened this issue Feb 19, 2017 · 0 comments
Open

Self-avoiding walk/overlap check #281

chrisiacovella opened this issue Feb 19, 2017 · 0 comments
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@chrisiacovella
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As a new feature, we might want to write a simple function that checks for overlaps between two compounds. This would require knowledge of the characteristic diameter (and an option to exclude bonded objects); I suppose diameter could be passed as some dictionary (or assumed to be 1 if not given). My initial thought for this is for generating a long, non-linear polymer (i.e., have it take a self-avoiding walk), but this may also be useful for avoiding really bad starting configurations for most systems.

@ctk3b ctk3b added the feature label Feb 19, 2017
@ctk3b ctk3b modified the milestone: 0.7 Mar 29, 2017
@ctk3b ctk3b modified the milestone: 0.7 May 15, 2017
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