Layne_Huang

> Hi Lei, > > Actually, the data processing code is just borrowed from ConfGF and there is no specific consideration. I think `AddHigherOrderEdges()` can also be nicely added to...

> Yes, you are right this part is important. I just mean, in addition to sampling, you can also add it to training and there should be no problem, except...

> full freedom of coordinates By the way, why the model cannot generate valid positions if we do not implement `AddHigherOrderEdges()` ? Does it mean it is necessary to generate...

Thank you very much for your reply. I install openbabel by conda rather than copying your environment since I have used openbabel for other tasks. And I did not find...

My openbabel version is 3.1.1, which is in line with your version. However, it still threw the same error.

> 1. You are trying to load modules, but `modules` command was not found. Check your environment. > 2. Core dump means GROMACS segfaulted. Can you run `gmx_mpi` in that...

> 1. In the beginning of your output there is a `module: command not found error`. Double check your environment. > 2. Sure, but what about `gmx_mpi mdrun`? Segfault is...

> 1. I solved this by commenting the argument `output_collecttype = python`. I solved this by commenting the argument output_collecttype = python. But it still threw out the same error.