The current approach of building the environment does not install the cudatoolkit package. Hence, openmm can not use CUDA.
We can install the openmm8.1 compatible cudatoolkit by 'conda install -c conda-forge cudatoolkit=11.8'. The easiest update would be to add cudatoolkit=11.8 in the yml file itself as it will also be downloaded from the conda-forge channel.
The current approach of building the environment does not install the cudatoolkit package. Hence, openmm can not use CUDA.
We can install the openmm8.1 compatible cudatoolkit by 'conda install -c conda-forge cudatoolkit=11.8'. The easiest update would be to add cudatoolkit=11.8 in the yml file itself as it will also be downloaded from the conda-forge channel.