using xtb-iff combing gbsa

[boyuezhong]

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[boyuezhong]

How to combine xtb-iff with gbsa algorithm

[cplett]

Hi, if you mean the outdated xtbiff binary (https://github.com/grimme-lab/xtbiff), it is not possible to combine this with an implicit solvent model.
However, the new and preferred aISS docking algorithm implemented in xtb can be invoked with --gbsa <solvent> or --alpb <solvent>. A list of available solvents can be found here.

[boyuezhong]

The old version of xtb-iff can calculate the single point energy, but solvation cannot be considered. The new aISS docking algorithm can consider solvation, but it seems unable to calculate the single point energy. I want the new aISS docking algorithm not to search for conformation, but to score the complex. However, I can't find the right way.

[boyuezhong]

How does aiss calculate the single-point interaction energy

[cplett]

The single-point energies for the structure screening are calculated with the xtb-IFF energy and the interaction energies of the final structures are computed with the chosen method of geometry optimizations (e.g. GFN2-xTB, GFN-FF or GFN-xTB). Be careful, that these final interaction energies are computed based on the geometries of your input. Thus, you should provide already optimized input geometries.