Samuel Varner

Hello, Has there been any further progress on this? I have used NequIP in LAMMPS but would like to instead use OpenMM because it is more compatible with the enhanced...

> @svarner9, could you try the current implementation available [here](https://github.com/sef43/openmm-ml/tree/nequip)? It uses the NNPOps neighbor list, so I anticipate it might be slightly faster for a system of the size...

> That means a plugin couldn't be loaded. Try printing the value of `Platform.getPluginLoadFailures()`. It will tell you which ones failed, and what the errors were. > > Usually it's...

> The versions of PyTorch and OpenMM-Torch you have installed are CPU only: > > ``` > openmm-torch 1.4 cpu_py311h446247e_4 conda-forge > pytorch 2.1.2 cpu_generic_py311h1584bb0_3 conda-forge > ``` > >...

Yes many thanks @peastman for the help! @JMorado I am not sure, but there are a few things I can think of that might be the issue, but I am...

> @svarner9 a few questions on performance: > > * What are the actual LAMMPS vs OpenMM numbers? Not sure where they were in this thread. > * Yes, there...

I added this CV to my PySAGES ```coordinates.py``` file and it seems to work well as far as I can tell: ``` class ComponentPBC(AxisCV): def __init__(self, indices, axis, cell): super().__init__(indices,...

Any CV that utilizes the barycenter will be incorrect I think. I also think even for the CVs that I wrote, there are some edge cases where the center of...