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Version of DeepDriveMD that uses NAMD simulations. Implemented for Gordon Bell 2020.

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Name		Name	Last commit message	Last commit date
cfg_experiments		cfg_experiments
namd_example		namd_example
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
deepdrivemd.py		deepdrivemd.py
namd_config.py		namd_config.py

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GordonBell

Usage:

On Summit:

Load python environment with radical.entk installed
Setup json configuration file
python deepdrivemd.py <path to configuration file>.json

See cfg_experiments folder for example configurations.

About

Version of DeepDriveMD that uses NAMD simulations. Implemented for Gordon Bell 2020.

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2 stars

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