CUDA accelerated Grand Canonical Monte Carlo (GCMC) water sampling code. Built on top of Sire, BioSimSpace, and OpenMM.

To install:

conda install -c conda-forge -c openbiosim loch

To install the development version:

conda install -c conda-forge -c openbiosim/label/dev loch

When updating the development version it is generally advised to update Sire at the same time:

conda install -c conda-forge -c openbiosim/label/dev loch sire