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Possibly update charge symmetrization approach #817

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maxentile opened this issue Sep 7, 2022 · 0 comments
Open

Possibly update charge symmetrization approach #817

maxentile opened this issue Sep 7, 2022 · 0 comments

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@maxentile
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Migrated from #738

At least four approaches possible:

  • Current approach -- stereo unaware, but occasionally introducing very small asymmetries in cases like benzene
  • Initial approach proposed in Make charge symmetrization stereo-aware #738 -- refinement of current approach -- still average over stereo-unaware atom classes, but reduce number of distinct partial charges assigned to benzene from 3 to 2
  • Final approach proposed in Make charge symmetrization stereo-aware #738 -- departure from current approach, average over stereo-sensitive atom classes
  • No symmetrization
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