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@paulsaxe paulsaxe released this 20 Oct 19:50
· 29 commits to main since this release
2022.10.20
a627073

Provides quick minimization for smaller molecules, using OpenBabel. Probably reasonable for some few hundred atoms. Supports the following forcefields:

  • GAFF
  • MMFF94 & MMFF94s (which is optimized for minimization)
  • Ghemical
  • UFF

The default is the "best available" forcefield, which tries them in the order given above until it finds one that can handle the molecule.

Assets 2