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Discuss Newer Restraint Schemes for ABFE #129

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fjclark opened this issue Jul 12, 2024 · 0 comments
Open

Discuss Newer Restraint Schemes for ABFE #129

fjclark opened this issue Jul 12, 2024 · 0 comments

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@fjclark
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fjclark commented Jul 12, 2024

It might be helpful to discuss newer ABFE restraint schemes such as those proposed here and used in this workflow, and the "distance-from-bound-configuration" restraints proposed here and used in this workflow. I think they're well recognised enough and available enough to users through streamlined workflows to justify adding a few sentences on them.

I've mentioned this to @ppxasjsm and will submit a PR with the above additions.

Thanks.

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