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Compute molecule center of mass for periodic systems #121

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avmarchenko opened this issue May 22, 2018 · 0 comments
Open

Compute molecule center of mass for periodic systems #121

avmarchenko opened this issue May 22, 2018 · 0 comments
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Enhancement Extend an existing feature

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@avmarchenko
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Currently not implemented (if periodic = True in Universe.frame, Universe.compute_molecule_com will raise an error). A workaround (if molecules are not spliced in the periodic boundary condition is to set periodic to False.

To fix this issue, need to account for spliced molecules in periodic boundary conditions - some of this machinery has been implemented as part of the "visual atom" table. Secondly, may/may not need to rework the "projected atom" table (the 3x3x3 projection of the periodic unit atom table).

@tjduigna tjduigna added the Enhancement Extend an existing feature label Nov 3, 2021
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