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Eliminate parmed dependency from DHFRExplicit #539

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jchodera opened this issue Jan 15, 2022 · 1 comment
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Eliminate parmed dependency from DHFRExplicit #539

jchodera opened this issue Jan 15, 2022 · 1 comment
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🧹 cleanup 🌠 enhancement

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@jchodera
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We should be able to eliminate the parmed dependency in optnmmtools.testsystems.DHFRExplicit now that OpenMM supports Amber prmtop/inpcrd files.

The relevant code is here.

Note that OpenMM may only support "new style" prmtop files (Amber6 or later), so we will likely need to update the prmtop we use. There are several relevant systems we can use in the Amber20 benchmark suite, which can either be packaged in openmmtools or downloaded on the fly like OpenMM does.
@mjw99 mjw99 mentioned this issue May 29, 2022
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mjw99 added a commit to mjw99/openmmtools that referenced this issue May 29, 2022
@mjw99
Fix for issue choderalab#539
5f6e6b9 
prmtop and incrd updated from https://ambermd.org/Amber20_Benchmark_Suite.tar.gz
@mjw99 mjw99 mentioned this issue May 29, 2022
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mikemhenry pushed a commit that referenced this issue May 31, 2022
@mjw99
Fix for issue #539 (#588)
875f1e6 
prmtop and incrd updated from https://ambermd.org/Amber20_Benchmark_Suite.tar.gz
@mikemhenry
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Closed with #588

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@jchodera @mikemhenry