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- flowerMD
On the recordRead 12 Oct 202621 facts
flowerMD
On the record
- Delivery mode
- desktopflowermd.readthedocs.io · read 24 Sep 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 · read 12 Oct 2026
- Example workflows
- The documented modules include polymer welding and surface wetting simulations.flowermd.readthedocs.io · read 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 · read 12 Oct 2026
- Forcefields
- Documented forcefield classes include bead-spring, ellipsoid, GAFF, OPLS-AA, Kremer-Grest bead-spring, and table forcefields.flowermd.readthedocs.io · read 12 Oct 2026
- GPU setup
- For a GPU-compatible HOOMD-Blue installation, the CUDA version must be set manually before installing flowerMD.flowermd.readthedocs.io · read 12 Oct 2026
- Installation
- The documentation offers installation from conda-forge or from source using Conda and pip.flowermd.readthedocs.io · read 12 Oct 2026
- Integrations
- The project describes flowerMD as a wrapper for MoSDeF packages and HOOMD-Blue.github.com · read 12 Oct 2026
- License
- The GitHub repository identifies the project license as GPL-3.0.github.com · read 12 Oct 2026
- Limits
- The installation instructions say GPU compatibility requires manually matching the HOOMD-blue build to the CUDA version.flowermd.readthedocs.io · read 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 · read 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 · read 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 · read 12 Oct 2026
- Security
- The opened project documentation and repository pages provide no security or compliance claims.github.com · read 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 · read 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 · read 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 · read 12 Oct 2026
- Tensile simulation
- The simulation library documents a tensile test class that applies strain along a selected axis.flowermd.readthedocs.io · read 12 Oct 2026
