GitHub - dominicp6/mlmd: For running Machine-Learned Molecular Dynamics experiments as described in the manuscript: IR spectroscopy: from experimental spectra to high-resolution structural analysis by integrating simulations and machine learning.

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
n-methylacetamid		n-methylacetamid
utils		utils
EquilibrationProtocol.py		EquilibrationProtocol.py
OpenMMSimulation.py		OpenMMSimulation.py
__init__.py		__init__.py
environment.yml		environment.yml
run_production.py		run_production.py

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For running Machine-Learned Molecular Dynamics experiments as described in the manuscript: IR spectroscopy: from experimental spectra to high-resolution structural analysis by integrating simulations and machine learning.