Feature Request...

[hlwoodcock]

Hi Andrew,

Would it be possible to easily add conformational searching (via openbabel) to IQmol? I would be willing to help with this, but would definitely want to chat with you about how difficult you think this would be and get some general guidance about how you would want someone to go about this.

Cheers!

[nutjunkie]

Hi Lee,

I have not used the conformer search functionality of OpenBabel, but I doubt it would be too difficult to incorporate into IQmol as it would just require adding the appropriate hooks into OB. The ability to display multiple geometries for a givin 'Molecule' in IQmol is already there as part of the geometry optimisation functionality.

Let me know if you want more than a basic find and display conformer functionality (e.g. adding constraints could be quite a bit more involved).

I am travelling at the moment, but can take a closer look at this when I get back next week.

[hlwoodcock]

Hi Andrew, Openbabel has this functionality built in as "confab". This is what we use... https://open-babel.readthedocs.io/en/latest/3DStructureGen/multipleconformers.html This will be particularly important for when Q-Chem's DFT-based ECD and VCD functionality is finalized as the standard workflows for these involves a conformational search, geometry optimizations, and an ultimate Boltzmann weighting for the spectra to try to mimic experimental conditions. Anyway, here is the exact command we use for this... obabel MOLECULE.sdf -O MOLECULE-e50.sdf --confab --original --conf 10000000

--ecutoff 50

Let me know if you have questions about this or what to chat about it when you get back home. Cheers and travel safe, Lee

…

On Fri, May 12, 2023 at 7:07 AM Andrew Gilbert ***@***.***> wrote: Hi Lee, I have not used the conformer search functionality of OpenBabel, but I doubt it would be too difficult to incorporate into IQmol as it would just require adding the appropriate hooks into OB. The ability to display multiple geometries for a givin 'Molecule' in IQmol is already there as part of the geometry optimisation functionality. Let me know if you want more than a basic find and display conformer functionality (e.g. adding constraints could be quite a bit more involved). I am travelling at the moment, but can take a closer look at this when I get back next week. — Reply to this email directly, view it on GitHub <#15 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AC4YTQNG3ZT63ZF6BJL32MTXFYKYFANCNFSM6AAAAAAX44VBBM> . You are receiving this because you authored the thread.Message ID: ***@***.***>