Ring breaking protocol

[velocirraptor23]

Hi,

I have been following your updates on SOMD2 development, and I was wondering how far the RBFE can be pushed in ring transformations. For instance, I am thinking of a tool like this

Do you think I need to use the ring-breaking protocol, or would it be enough to pass for some intermediates, like an isopropyl, with a regular protocol?

I have posted this in the SOMD2 examples repo; feel free to archive that. Sorry for the duplicate.

Many thanks

Cesar

[jmichel80]

Yes this should be supported, we are still optimising rules to select optimal mappings and interplay with dummy atoms corrections so it will be useful if you can report whether you are obtaining precise and reproducible free energy changes for your systems.

[velocirraptor23]

Ok, Sounds good, I'll make a test very soon and let you know how it goes.