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Allow users to scale a subset of the system with HPMC box resize methods.
Proposed solution
Add Filter arguments to QuickCompress (and possibly BoxMC).
Additional context
Adding this makes HPMC and MD more consistent (BoxResize and ConstantPressure can be applied to system subsets). One use-case that this enables is fixing a crystal seed in the center of the box and compressing a fluid around it.
The text was updated successfully, but these errors were encountered:
Description
Allow users to scale a subset of the system with HPMC box resize methods.
Proposed solution
Add
Filter
arguments toQuickCompress
(and possiblyBoxMC
).Additional context
Adding this makes HPMC and MD more consistent (
BoxResize
andConstantPressure
can be applied to system subsets). One use-case that this enables is fixing a crystal seed in the center of the box and compressing a fluid around it.The text was updated successfully, but these errors were encountered: