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Update to AmberTools21 #184

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jchodera wants to merge 2 commits into from
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Update to AmberTools21 #184

jchodera wants to merge 2 commits into from

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@jchodera
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@jchodera jchodera commented Dec 3, 2021

This PR attempts to fix #118 and whatever broke to cause the issues reported there.

  • Test Amber solvents conversion in nightly CI runs
  • Fix residue collision warnings
  • Add OPC water conversion

@jchodera jchodera mentioned this pull request Dec 4, 2021
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@jchodera jchodera changed the title Fix #118 Update to AmberTools21 Dec 4, 2021
@jchodera jchodera added this to the 0.11.0 milestone Mar 8, 2022
@aizvorski aizvorski mentioned this pull request Oct 1, 2022
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@ijpulidos ijpulidos modified the milestones: 0.11.0, 0.11.3, 0.12.0 Jul 7, 2023
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mikemhenry commented Jul 18, 2023

Going to target amber23 now

@mikemhenry mikemhenry closed this Jul 18, 2023
@mikemhenry mikemhenry deleted the fix-#118 branch December 20, 2023 21:17
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Add OPC water model

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@jchodera @mikemhenry @ijpulidos