Raimondas Galvelis

@peterbjorgensen would the PBC for an orthorombic box be enough? Or you want a general case?

@ismaelresp At the moment, we do not have plans to support the co-linear lone pairs.

Yes, let's make a beta, so it is easier to check the NNP functionalities. For now, let's name 7.8.

> It would be nice to have coordinated versions of OpenMM, OpenMM-Torch, and OpenMM-ML so users can test out the full workflow. @raimis do you think the other two packages...

> We should have users source the $CONDA_PREFIX/etc/conda/activate.d scripts. For example: `conda activate openmm-dev` already call these scripts for you.

Related issue: https://github.com/openmm/openmm-org/issues/84

Which command gives this? Looks like, you are missing a channel.

I tried on the local machine -- works without a problem. I tried with the CI -- works without a problem (https://github.com/torchmd/torchmd-net/runs/8138813540?check_suite_focus=true) Make sure you have the latest `mamba`.

Also, could you share the output of `mamba info`.

Can you share the exact command which gives that error?