A script that runs Molecular Dynamics simulations under supervision of Machine Learning model on Summit@ORNL through Radical toolkit.
module load python/2.7.15-anaconda2-5.3.0
source activate /ccs/home/hm0/.conda/envs/entk_py3The code is running as a preliminary fashion and will be cleaned up soon.
All the compuational module is available in omm envs.
source activate /ccs/home/hm0/.conda/envs/omm