Open chburger opened 2 years ago
We renamed the contribution from Gborn
to Gelec
in the output to also account for non-Born based solvation models like PCM.
Hi, I have a question regarding the changes to the ALPB solvation energy printout. The experimental solavtion free energy of water molecule in water solvent is -6.3 kcal/mol (-0.0100 Eh). The Gsolv value calculated by xTB is -0.019 Eh, while it was -0.011 Eh before, which is much closer to the experimental value. I wonder if I'm missing anything here to interpret the results. Any comments or suggestions are greatly appreciated. Thanks.
I wanted to calculate the solvation energy of water in water using the implicit solvation model with xtb coord --alpb water using xtb version 6.4.1. The calculated solvation energy differs from the values on the documentation page and the Born term is not printed at all. Any advice? own calculation:
from the documentation page:
https://xtb-docs.readthedocs.io/en/latest/gbsa.html