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Move the density parameter out of System #64

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chrisjonesBSU opened this issue Sep 26, 2023 · 0 comments · Fixed by #112
Closed

Move the density parameter out of System #64

chrisjonesBSU opened this issue Sep 26, 2023 · 0 comments · Fixed by #112
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chrisjonesBSU commented Sep 26, 2023

After having a conversion with @marjanAlbouye, we think we should 1: only have density as a parameter in the Pack class (removing it from System) and 2: set a default value of 1 g/cm^3. We need to add a note/warning about PACKMOL often requiring larger boxes to pack systems of large molecules, and to use the run_update_volume method in Simulation as a way to achieve desired density rather than doing that in Pack.

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