Marjan Albooyeh, Chris Jones, Rainier Barrett, Eric Jankowski
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FlowerMD: Flexible Library of Organic Workflows and
Extensible Recipes for Molecular Dynamics
flowerMD is a package for reproducibly performing multi-stage HOOMD-blue (Anderson et al., 2020) simulation workflows. It enables the programmatic specification of tasks including definition of molecular structures, forcefield definition and application and chaining together simulation stages (e
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