flowerMD

Spec sheet

Purpose

flowerMD is a modular Python wrapper package for building fast, reproducible end-to-end molecular dynamics simulation workflows.Read 12 Oct 2026 · flowermd.readthedocs.io

Free plan

YesRead 24 Sep 2026 · flowermd.readthedocs.io

Integrations

The project describes flowerMD as a wrapper for MoSDeF packages and HOOMD-Blue.Read 12 Oct 2026 · github.com

Security

The opened project documentation and repository pages provide no security or compliance claims.Read 12 Oct 2026 · github.com

License

The GitHub repository identifies the project license as GPL-3.0.Read 12 Oct 2026 · github.com

Delivery mode

desktopRead 24 Sep 2026 · flowermd.readthedocs.io

Design

Its object-oriented, library-based design is described as extensible and agnostic to system identity, force field, and thermodynamic ensemble.Read 12 Oct 2026 · flowermd.readthedocs.io

Example workflows

The documented modules include polymer welding and surface wetting simulations.Read 12 Oct 2026 · flowermd.readthedocs.io

Force fields

Documented force-field classes include bead-spring, ellipsoid, GAFF, OPLS-AA, Kremer-Grest bead-spring, and tabulated potentials.Read 12 Oct 2026 · flowermd.readthedocs.io

Forcefields

Documented forcefield classes include bead-spring, ellipsoid, GAFF, OPLS-AA, Kremer-Grest bead-spring, and table forcefields.Read 12 Oct 2026 · flowermd.readthedocs.io

GPU setup

For a GPU-compatible HOOMD-Blue installation, the CUDA version must be set manually before installing flowerMD.Read 12 Oct 2026 · flowermd.readthedocs.io

Installation

The documentation offers installation from conda-forge or from source using Conda and pip.Read 12 Oct 2026 · flowermd.readthedocs.io

Limits

The installation instructions say GPU compatibility requires manually matching the HOOMD-blue build to the CUDA version.Read 12 Oct 2026 · flowermd.readthedocs.io

Polymer library

The library includes polymer examples such as PEEK, PEKK, PPS, polyethylene, and coarse-grained bead-spring chains.Read 12 Oct 2026 · flowermd.readthedocs.io

Research focus

The documentation describes workflows for materials science research, with a focus on emulating physical experiments on organic materials.Read 12 Oct 2026 · flowermd.readthedocs.io

Support and examples

The documentation links to a GitHub source repository and issue tracker, as well as tutorials showing how to use flowerMD.Read 12 Oct 2026 · flowermd.readthedocs.io

Support and learning

The project points users to GitHub issues and tutorials for source code, issue tracking, and usage examples.Read 12 Oct 2026 · flowermd.readthedocs.io

Surface wetting

The surface-wetting module builds a droplet and combines its snapshot and forces with a surface for wetting simulations.Read 12 Oct 2026 · flowermd.readthedocs.io

Tensile simulation

The simulation library documents a tensile test class that applies strain along a selected axis.Read 12 Oct 2026 · flowermd.readthedocs.io

Welding

The welding module provides interface creation between slabs and a simulation class for modeling welding of an interface joint.Read 12 Oct 2026 · flowermd.readthedocs.io

Workflow focus

It connects molecule specification, force-field parametrization and application, and simulation launch in a flexible workflow.Read 12 Oct 2026 · flowermd.readthedocs.io

Where Specifiction places it

• Physics Simulation Software#85 of 896.8