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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Periodic boundary conditions for the GFN-FF #185

Closed Andrew-S-Rosen closed 1 week ago

Andrew-S-Rosen commented 4 years ago

Congrats on the angew. chem. paper on GFN-FF! It looks very promising! I see that there is a pre-release with support for GFN-FF, but when I use it on periodic systems, it aborts saying that only GFN0-xTB can use PBCs. Are there plans to enable the use of GFN-FF with PBCs, as illustrated in the paper?

awvwgk commented 4 years ago

We will look into periodic boundary conditions for the GFN-FF at some point, but I'm not sure when. There are some tricky terms we have to figure out first under PBCs but then this should be pretty straight-forward with the infrastructure we already have.

Andrew-S-Rosen commented 4 years ago

Were the result in Figure 1 of the paper not done with PBCs?

Regardless, not a problem! Thanks for the update.

sespic commented 4 years ago

All geometry optimizations in Fig. 1 are performed with an implicit GBSA solvation model. For the metal-organic frameworks, we used the finite cutouts, that are shown.

Andrew-S-Rosen commented 4 years ago

@sespic -- thanks for the clarification! Haven't had a chance to read it in-depth yet. Looking forward to it though.

anton-s-n commented 4 years ago

@sespic -- in the mentioned Angew. Chem. paper solvent was specified in the case of biomolecules only (i.e. GBSA(H2O) approach). Could you please clarify what solvent within GBSA solvation model was used for MOF calculations?

sespic commented 4 years ago

For the MOF/MOP calculations we used GFN-FF/GBSA(THF).

miroi commented 2 years ago

Hello, any news concerning GFN0-xTB with PBCs ?

awvwgk commented 2 years ago

The xTB based methods already have support for periodic boundary conditions. GFN1-xTB and GFN2-xTB have full k-point periodic implementations in DFTB+ and GFN0-xTB has a Γ-point only implementation in xtb.

This thread mainly concerns the GFN-FF force field, which Thomas @Thomas3R is working on.

miroi commented 1 week ago

Dear @Thomas3R , I see this issue closed as completed. Thanks ! Please when it will be released within xtb ?

Thomas3R commented 6 days ago

Dear @miroi, the periodic implementation of GFN-FF has been released with xtb version 6.7.0.