The ability to use OpenMM for simulation has now been added. To enable this, run AWE with
awe-wq [options] --enable-openmm --openmm-script <path to simulation script>
By default, OpenMM configuration is placed in awe-instance-data/openmm/, and GROMACS configuration has been moved to awe-instance-data/gromacs/. Reorganizing will allow us to add more simulation software in the future.
The ability to use OpenMM for simulation has now been added. To enable this, run AWE with
awe-wq [options] --enable-openmm --openmm-script <path to simulation script>By default, OpenMM configuration is placed in
awe-instance-data/openmm/, and GROMACS configuration has been moved toawe-instance-data/gromacs/. Reorganizing will allow us to add more simulation software in the future.