How to interprete QUICK results #386
Description
Dear Quick Developer team,
I am running QM/MM minimization/single point energy on a set of solvated ligand/protein complexes.
I would like to ask if you can give me more information on how to correctly interpret the results.
- Regarding the quick.out file:
What are the terms contributing to the TOTAL ENERGY? If I compute the sum of the electronic energy, core_core repulsion, dispersion correction, and ext charge repulsion, I don’t retrieve the exact value. - Regarding the out/log file of the Amber calculation:
What are the terms that contribute to the final value of QUICKESCF? (I guess the same the same as above, in this case the energy is just reported in Hartree)
Many thanks in advance for you time and help.
Best regards,
Laura