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A script that runs Molecular Dynamics simulations under supervision of Machine Learning model on Summit@ORNL through Radical toolkit.

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entk_cvae_md

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_py3

The 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

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A script that runs Molecular Dynamics simulations under supervision of Machine Learning model on Summit@ORNL through Radical toolkit.

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