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Scale group members in HPMC. #1643

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joaander opened this issue Oct 26, 2023 · 0 comments
Open

Scale group members in HPMC. #1643

joaander opened this issue Oct 26, 2023 · 0 comments
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enhancement New feature or request hpmc HPMC component

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@joaander
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Description

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.
@joaander joaander added the enhancement New feature or request label Oct 26, 2023
@joaander joaander added the hpmc HPMC component label Nov 8, 2023
@joaander joaander mentioned this issue Dec 13, 2023
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enhancement New feature or request hpmc HPMC component
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