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flowerMD
What flowerMD is
flowerMD is a free Linux desktop Python package for building reproducible molecular-dynamics workflows. It links molecule specification, force-field parametrization and application, and simulation launch in a modular process. Its object-oriented, library-based design is described as extensible and independent of system identity, force field and thermodynamic ensemble. The package wraps MoSDeF packages and HOOMD-Blue. Documented force-field classes include bead-spring, ellipsoid, GAFF, OPLS-AA, Kremer-Grest bead-spring and tabulated potentials. Polymer examples cover PEEK, PEKK, PPS, polyethylene and coarse-grained bead-spring chains. Modules describe interface welding between slabs, surface wetting with droplets and tensile tests applying strain along a selected axis. The documentation presents these workflows for materials-science research, especially simulations emulating physical experiments on organic materials. Installation is available through conda-forge or from source with Conda and pip. GPU setup requires manually matching the CUDA version before installation.
Who it suits
It suits materials-science researchers and Python users building molecular-dynamics workflows for organic materials. Its examples and modules cover polymers, welding, wetting and tensile simulations.
What it does well
- Free Linux desktop package
- Wraps MoSDeF and HOOMD-Blue
- Supports several documented force-field classes
- Includes polymer workflow examples
- GPL-3.0 licensed with GitHub support
What to know first
- GPU setup requires manual CUDA matching
- Linux is the only listed platform
- No security or compliance claims are provided
Verdict
flowerMD is a free, research-focused Python wrapper for assembling molecular-dynamics simulations. Its modular design and documented materials workflows are useful, but GPU installation requires manual CUDA alignment.
Facts from flowerMD's own pages
- Delivery mode
- desktop · flowermd.readthedocs.io, 24 Sept 2026
- Design
- Its object-oriented, library-based design is described as extensible and agnostic to system identity, force field, and thermodynamic ensemble. · flowermd.readthedocs.io, 12 Oct 2026
- Example workflows
- The documented modules include polymer welding and surface wetting simulations. · flowermd.readthedocs.io, 12 Oct 2026
- Force fields
- Documented force-field classes include bead-spring, ellipsoid, GAFF, OPLS-AA, Kremer-Grest bead-spring, and tabulated potentials. · flowermd.readthedocs.io, 12 Oct 2026
- Forcefields
- Documented forcefield classes include bead-spring, ellipsoid, GAFF, OPLS-AA, Kremer-Grest bead-spring, and table forcefields. · flowermd.readthedocs.io, 12 Oct 2026
- Free plan
- Yes · flowermd.readthedocs.io, 24 Sept 2026
- GPU setup
- For a GPU-compatible HOOMD-Blue installation, the CUDA version must be set manually before installing flowerMD. · flowermd.readthedocs.io, 12 Oct 2026
- Installation
- The documentation offers installation from conda-forge or from source using Conda and pip. · flowermd.readthedocs.io, 12 Oct 2026
- Integrations
- The project describes flowerMD as a wrapper for MoSDeF packages and HOOMD-Blue. · github.com, 12 Oct 2026
- License
- The GitHub repository identifies the project license as GPL-3.0. · github.com, 12 Oct 2026
- Limits
- The installation instructions say GPU compatibility requires manually matching the HOOMD-blue build to the CUDA version. · flowermd.readthedocs.io, 12 Oct 2026
- Polymer library
- The library includes polymer examples such as PEEK, PEKK, PPS, polyethylene, and coarse-grained bead-spring chains. · flowermd.readthedocs.io, 12 Oct 2026
- Purpose
- flowerMD is a modular Python wrapper package for building fast, reproducible end-to-end molecular dynamics simulation workflows. · flowermd.readthedocs.io, 12 Oct 2026
- Research focus
- The documentation describes workflows for materials science research, with a focus on emulating physical experiments on organic materials. · flowermd.readthedocs.io, 12 Oct 2026
- Security
- The opened project documentation and repository pages provide no security or compliance claims. · github.com, 12 Oct 2026
- Support and examples
- The documentation links to a GitHub source repository and issue tracker, as well as tutorials showing how to use flowerMD. · flowermd.readthedocs.io, 12 Oct 2026
- Support and learning
- The project points users to GitHub issues and tutorials for source code, issue tracking, and usage examples. · flowermd.readthedocs.io, 12 Oct 2026
- Surface wetting
- The surface-wetting module builds a droplet and combines its snapshot and forces with a surface for wetting simulations. · flowermd.readthedocs.io, 12 Oct 2026
- Tensile simulation
- The simulation library documents a tensile test class that applies strain along a selected axis. · flowermd.readthedocs.io, 12 Oct 2026
- Welding
- The welding module provides interface creation between slabs and a simulation class for modeling welding of an interface joint. · flowermd.readthedocs.io, 12 Oct 2026
- Workflow focus
- It connects molecule specification, force-field parametrization and application, and simulation launch in a flexible workflow. · flowermd.readthedocs.io, 12 Oct 2026
Where flowerMD stands on Freedom251
- Physics Simulation Software#77 of 89