Add documentation for using Rosetta with QM packages

[vmullig]

This complements pull request RosettaCommons/main#5662.

Tasks:

• [x] Summary : rosetta_basics/scoring/qm-energy-calculations.md
• [ ] Important considerations
  • [x] Molecular system size, rosetta_basics/scoring/qm-energy-calculations.md
  • [ ] level of theory, and rosetta_basics/scoring/qm-energy-calculations.md
  • [ ] computation time rosetta_basics/scoring/qm-energy-calculations.md
  • [ ] Computer memory rosetta_basics/scoring/qm-energy-calculations.md
  • [ ] CPU usage (especially in multi-threaded or multi-process contexts) rosetta_basics/scoring/qm-energy-calculations.md
  • [ ] Disk usage rosetta_basics/scoring/qm-energy-calculations.md
• [ ] Supported third-party quantum chemistry software packages rosetta_basics/scoring/qm-energy-calculations.md
  • [ ] GAMESS
    • [x] Installation and setup rosetta_basics/scoring/qm-energy-calculations.md
    • [x] Using GAMESS with Rosetta rosetta_basics/scoring/qm-energy-calculations.md
      • [x] Point energy calculation rosetta_basics/scoring/RosettaQM/GAMESS/GAMESSPointEnergyTutorial1.md
      • [x] Geometry optimization : scripting_documentation/RosettaScripts/multistage/GeometryOptimizationRosettaQM.md
      • [ ] Transition states
    • [ ] Rosetta-GAMESS bridge code organization
  • [ ] Psi4
  • [ ] Orca
  • [ ] NWChem
• [x] Scoring with GAMESS rosetta_basics/scoring/RosettaQM/GAMESS/GamessSinglePointEnergyCalculation.md
  • [ ] Configured from commandline.
  • [ ] Configured from RosettaScripts XML.
  • [ ] Configured from weights file.
  • [ ] Configured from C++ or PyRosetta.
  • [x] Geometry optimization option (and how it differs from GamessQMGeometryOptimizationMover).
  • [ ] Fragment molecular orbitals (FMO).
  • [ ] Density functional tight-binding (DFTB) semi-empirical method.
    • [ ] With FMO
  • [x] Dealing with solvation.
  • [ ] Controlling verbosity.
• [ ] Geometry optimization with the GamessQMGeometryOptimizationMover
  • [ ] Configured from commandline.
  • [ ] Configured from RosettaScripts XML.
  • [ ] Configured from weights file.
  • [ ] Configured from C++ or PyRosetta.
• [ ] Constraints.
• [ ] Electrostatic Embedding