CDS energy in CPCM-X

[choutkaj]

Hi all.

I'm running CPCM-X calculations with a bleeding edge version of xtb (fc056d1). I am not quite sure which energies are the correct CPCM-X energies. The ones from the SUMMARY box (Gelec and Gsasa), or the ones from the "CPCM-X post-SCF solvation evaluation" section (dG_solv)?

Furthermore, is there a printout of just the nonpolar solvation energy (CDS term)? Is this printed out as the Gsasa?

Thanks.

Here is a sample output: protein.log

[lukaswittmann]

The correct one should be the total free energy (dG) and the associated solvation energy is solvation free energy (dG_solv):.

[choutkaj]

OK. Thanks.