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Add an openMM module #776

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VGPReys opened this issue Jan 5, 2024 · 0 comments
Closed

Add an openMM module #776

VGPReys opened this issue Jan 5, 2024 · 0 comments
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@VGPReys
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enhancement Enhancing an existing feature of adding a new one feature New feature request m|openmm Module to work with OpenMM

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@VGPReys
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VGPReys commented Jan 5, 2024

It would be nice to have the possibility of using openMM within haddock3 directly, for model refinements or conformation sampling.
@VGPReys VGPReys added feature New feature request m|openmm Module to work with OpenMM labels Jan 5, 2024
@VGPReys VGPReys self-assigned this Jan 5, 2024
@VGPReys VGPReys mentioned this issue Jan 5, 2024
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@amjjbonvin amjjbonvin added the enhancement Enhancing an existing feature of adding a new one label Jan 8, 2024
@mgiulini mgiulini closed this as completed by moving to Done in haddock3 release candidate Oct 4, 2024
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@VGPReys VGPReys

Labels
enhancement Enhancing an existing feature of adding a new one feature New feature request m|openmm Module to work with OpenMM
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haddock3 release candidate
Status: Done
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@amjjbonvin @mgiulini @VGPReys