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Full ALPB/GBSA with empirical parameters

Open haneug opened this issue 1 year ago • 4 comments

Initial implementation of the 'full' ALPB and GBSA solvation models as in xtb.

  • implements new flags --alpb-xtb and --gbsa-xtb which employ the corresponding empirical parameters and give the same results as in xtb (for water in water the energy difference is below 10⁻⁸ Eh with GFN2-xTB)
  • No support for API yet

Looking forward for your suggestions how to improve this!

To Do:

  • [x] implement Gshift
  • [ ] fix deviation for GFN1-xTB
  • [ ] check other solvents
  • [ ] clean up and add tests

haneug avatar Dec 05 '23 16:12 haneug