/AutoMDOptimizer

AutoMDOptimizer is an automated tool for Molecular Dynamics simulations. Using a data-driven model, it predicts computational time and quality based on input parameters. The goal is to find efficient settings for new molecules, saving time and improving simulation quality.

Primary LanguagePythonMIT LicenseMIT

AutoMDOptimizer

AutoMDOptimizer is an automated tool for Molecular Dynamics simulations. Using a data-driven model, it predicts computational time and quality based on input parameters. The goal is to find efficient settings for new molecules, saving time and improving simulation quality.