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Protocol : FAH Times Square Sampling #6

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dotsdl opened this issue May 31, 2022 · 3 comments
Open

Protocol : FAH Times Square Sampling #6

dotsdl opened this issue May 31, 2022 · 3 comments

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@dotsdl
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dotsdl commented May 31, 2022

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@richardjgowers
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@dotsdl I think we might have this implemented in openfe

@IAlibay
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IAlibay commented Apr 18, 2023

So the OpenFE RFE protocol does have SAMS implemented - we might need to just workshop things a little bit ot make sure it works the way you want it (edit: @richardjgowers is too quick)

@dotsdl dotsdl transferred this issue from OpenFreeEnergy/alchemiscale Sep 26, 2023
@dotsdl
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dotsdl commented Sep 26, 2023

From @jchodera: there is an implementation of this in openmmtools, but this should be evaluated first locally before we try to make it work on FAH. Will speak to @Ivyzhang and see what science questions remain first.

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