Stephen Farr

> ```python > !pip install -U https://github.com/conda-incubator/condacolab/archive/cuda-version-12.tar.gz > ``` This works for the OpenMM Colab notebooks. Thank you!

Is it worth revisiting this now that the other MonteCarloBarostat issues have been fixed? My understanding is that scaling constrained atom groups should work in the same way as the...

I was getting this error on the OpenMM [Alchemical free energy tutorial](https://openmm.github.io/openmm-cookbook//latest/notebooks/tutorials/Alchemical_free_energy_calculations.html) but it has now gone away after fixing a bug in the simulation that would have been incorrectly...

I think this is a precision issue. If I run on OpenCL single precision I get the same results as you. However if I run on CPU (which uses double...

Yep thats the one!. Both ParmEd and MDAnalysis use that library for writing NetCDF if it is available. However they do not have it as a dependency and they both...

Hi @asedova @Linux-cpp-lisp how is progress on this going? I am an RSE working with OpenMM, I have time available to help write/write a wrapper in openmm-ml for NequIP. Let...

I will start doing this then! > (I'm assuming @sef43 that, as laid out above, all of this wrapper should live in the fork of openmm-ml and eventually be merged...

@Linux-cpp-lisp I have a WIP fork branch here: https://github.com/sef43/openmm-ml/tree/nequip I have done a first implementation. It works for the Toluene example, I have put an example [here](https://github.com/sef43/openmm-ml/blob/nequip/example/run_nequip.ipynb), which can be...

> Am I right in understanding that in OpenMM atom type == atomic number, and that OpenMM only reasons about atoms in terms of their atomic numbers? Is that why...

I've now added PBC support, It seems to work for the `minimal_toy_emt.yaml` system, where my definition of "working" is that it runs a stable NPT simulation, It need to be...