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Possibly update charge symmetrization approach

Open maxentile opened this issue 2 years ago • 0 comments

Migrated from https://github.com/proteneer/timemachine/pull/738

At least four approaches possible:

  • Current approach -- stereo unaware, but occasionally introducing very small asymmetries in cases like benzene
  • Initial approach proposed in #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 #738 -- departure from current approach, average over stereo-sensitive atom classes
  • No symmetrization

maxentile avatar Sep 07 '22 17:09 maxentile