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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.
The text was updated successfully, but these errors were encountered:
After having a conversion with @marjanAlbouye, we think we should 1: only have
density
as a parameter in thePack
class (removing it fromSystem
) and 2: set a default value of1 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 therun_update_volume
method inSimulation
as a way to achieve desired density rather than doing that inPack
.The text was updated successfully, but these errors were encountered: