Zhiyi Wu

@djcole56 The bespoke FF comes from https://github.com/openforcefield/openff-bespokefit/issues/175#issuecomment-1131753436. I have derived it myself but they are the same. With regard to the goal of the Bespokefit, I guess in the ideal...

Ok, it looks like a fragment issue. The fragment for this torsion is  Which seems to be giving a reasonable fit [plot_torsion.pdf](https://github.com/openforcefield/openff-bespokefit/files/13658589/plot_torsion.pdf) Is there any way to change the...

@djcole56 Yes. I can verify that this is the case. All energy minimised to the minimum. 

[Archive.zip](https://github.com/openforcefield/openff-bespokefit/files/13660336/Archive.zip)

Weird that this problem only happens on the R7a instance but not m6i instance.

@j-wags Yes. The license is valid. I think this seems to be a weird issue with regard only to the AWS EC2 R7a instance. If I connect the EBS (which...

Yes. I do `openff-bespoke executor launch --directory "bespoke-executor" --n-fragmenter-workers 16 --n-optimizer-workers 12 --n-qc-compute-workers 32 --qc-compute-n-cores 8 --qc-compute-max-mem 4 ` first Then do ``` openff-bespoke executor submit --smiles "CC(=O)NC1=CC=C(C=C1)O" \ --workflow...

I want to add that I think it would be very nice if we could have a mac build of the nnops so testing could be done locally instead of...

Thank you.

Is there any update on this? We have to stick with openfe 0.6.1 due to this pin.