Feat: ramping and continue_until_unbound options#6
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darianyang wants to merge 9 commits into
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lvotapka
self-requested a review
June 12, 2026 15:31
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Thanks for your contribution, @darianyang . It turns out that we will be implementing essentially this same feature for a future version of this repository. Therefore, I'll take into consideration, for the upcoming release, what you've implemented here. |
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Closing this pull request since the features will be implemented in a future version. |
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Description
Optional args for an initial ramping period for RAMD runs and for a
continue_until_unbound, where RAMD will continue with stronger and stronger (can be set as args) force.Original simulation scripts and setup should be maintained, these new options default to
False.I implemented these for my own simulations/project, so not extremely thoroughly tested but thought it might be useful nonetheless.
If you're not interested in these options, feel free to close ~
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