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Need ability to control saving of water molecules in trajectories #5

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Lachele opened this issue Feb 5, 2024 · 1 comment

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Lachele commented Feb 5, 2024

Currently, all trajectories write all water molecules. This can make trajectory files large.

We need to be able to control whether waters are written or not on a per-simulation-step basis.

Default: write all waters out in all steps except production. Write only solute in production.

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Lachele commented Feb 5, 2024

This is a duplicate of issue #2

Lachele closed this as completed

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