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Use LocalEnergyMinimizer instead of FireMinimizer #668

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ijpulidos opened this issue Mar 21, 2023 · 1 comment · May be fixed by #672
Open

Use LocalEnergyMinimizer instead of FireMinimizer #668

ijpulidos opened this issue Mar 21, 2023 · 1 comment · May be fixed by #672

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@ijpulidos
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We want to use the LocalEnergyMinimizer instead of the FireMinimizer in the multistate sampler. Supersedes #557
@ijpulidos ijpulidos modified the milestones: 0.22.1, 0.22.0 Mar 21, 2023
@ijpulidos
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We need to figure out if we should let the users specify the minimizer they want to use in the MultiStateSampler instance, or if we only want to support a fixed one.

This was referenced Mar 28, 2023
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@ijpulidos ijpulidos modified the milestones: 0.22.0, 0.22.1 Mar 29, 2023
@ijpulidos ijpulidos removed this from the 0.22.1 milestone May 31, 2023
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Replacing Fire minimization with LocalEnergyMinimizer choderalab/openmmtools
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@ijpulidos