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OpenBioSim
sire
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Add explicit PME parameter options and automatic PME tuning
- #499
#499
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feature_pme_parameters
OpenBioSim/sire:feature_pme_parameters
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Oct 1, 2026
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Add explicit PME parameter options and automatic PME tuning
#499
lohedges
merged 5 commits into
devel
OpenBioSim/sire:devel
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feature_pme_parameters
OpenBioSim/sire:feature_pme_parameters
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Commits on Oct 1, 2026
Add map options to set the PME parameters explicitly.
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Parse numeric ForceFieldInfo map options given as strings.
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Add tune_pme to choose PME parameters that match OpenMM's accuracy at lower cost.
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Keep the _set_clj_cutoff doc comment with its function.
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Optionally return the relative force errors from tune_pme.
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