Code

Allow QCG site directed solvation#226

Code

Merged

pprcht merged 5 commits intocrest-lab:mastercrest-lab/crest:masterfrom cplett:QCG_1cplett/crest:QCG_1Copy head branch name to clipboardSep 25, 2023

+124-5

Commits

Commits on Aug 28, 2023

• Make final GFN2 optimizations in QCG optional

  cplett

  committed
  3793800

• Small QCG Bugfix

  cplett

  committed
  689bf69

Commits on Sep 12, 2023

• Allow solvation at defined position via directed docking

  cplett

  committed
  02a1c1e

• Updating the help printout

  Show description for 09e427d
  cplett

  committed
  09e427d

Commits on Sep 25, 2023

• Merge branch 'master' into QCG_1

  pprcht

  authored
  c56bfae