Zhiyi Wu

@jbardhan Yes, as you can see the results are not the same so I was thinking if there is something that I need to pay attention to?

Ubuntu 18.04.4 LTS (GNU/Linux 5.4.0-47-generic x86_64)

> I note that the topology (topol.top) file contains two dihedrals sections for the first molecule type. I'm not sure what would happen here, are they combined, or does one...

感谢，我在hugging face上部署完之后点击进去显示 `{"statusCode":500,"message":"Internal server error"}` log 显示 ``` [Nest] 73 - 03/03/2024, 11:38:31 AM LOG [NestFactory] Starting Nest application... [Nest] 73 - 03/03/2024, 11:38:31 AM LOG [InstanceLoader] PrismaModule dependencies initialized...

建议加一下，在上传文件的时候，如果是OSX系统，按`cmd+shift+.`这样会显示全部文件，再进行脱衣，这样才可以把所有文件传上去。

@ijpulidos Thanks for answering my question. I wonder how can I extract the current lambda? This is used for decorrelating the data.

Thanks. Eager to try it out when it is available. It might also be good to use TorsionDrive entirely on the xTB. After the TorsionDrive finishes and give all the...

@jthorton While we are at this issue. I think it would be nice to do the single point energy with psi4 as well. So one did the geometry optimisation with...

@jthorton Thanks. I wonder how should I do it? I would imagine that the interface could be `--default-qc-sp torchani ani2x none --default-qc-opt xtb gfn2xtb none` Which specifies the level for...

@jthorton Thanks. I was wondering if I could have the default the workflow json files so I could try edit things and see how it goes? Thanks. The default one...