MDCraft

Spec sheet

Purpose

MDCraft is a Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems.Read 12 Oct 2026 · mdcraft.readthedocs.io

Audience

The documentation presents MDCraft for molecular-dynamics researchers, with high-level analysis classes for end users and direct access to optimized algorithms for more experienced programmers.Read 12 Oct 2026 · mdcraft.readthedocs.io

Free plan

YesRead 24 Sep 2026 · mdcraft.readthedocs.io

Integrations

The documentation describes OpenMM simulation helpers and a LAMMPS trajectory reader and topology utilities.Read 5 Oct 2026 · mdcraft.readthedocs.io

Security

The opened documentation and repository pages provide no stated security or compliance commitments.Read 5 Oct 2026 · mdcraft.readthedocs.io

License

The project repository identifies MDCraft as licensed under GPL-3.0.Read 12 Oct 2026 · github.com

Maker

The documentation copyright names Benjamin Ye and Pierre Walker; the opened pages do not state a company name or headquarters.Read 5 Oct 2026 · mdcraft.readthedocs.io

Algorithms

Its algorithm module provides Numba, NumPy, and SciPy algorithms for data wrangling and evaluating structural and dynamical properties.Read 12 Oct 2026 · github.com

Analysis

Its analysis tools include high-level classes and low-level optimized algorithms for calculating properties from simulation data.Read 5 Oct 2026 · mdcraft.readthedocs.io

Analysis tools

Its analysis module provides serial and parallel data analysis tools built on the MDAnalysis framework.Read 12 Oct 2026 · github.com

Fitting and plotting

The fit module provides two-dimensional curve-fitting models for SciPy, and the plot module adds settings and functionality for Matplotlib figures.Read 12 Oct 2026 · github.com

Gaussian Core Model

MDCraft provides a Gaussian Core Model with smeared electrostatics force field, and its documentation highlights computational speed-up when used with OpenMM.Read 12 Oct 2026 · github.com

Image charge dependency

Using the OpenMM image-charge method requires installing constvplugin or openmm-ic-plugin.Read 5 Oct 2026 · mdcraft.readthedocs.io

Image charges requirement

Using the OpenMM image-charges method requires compiling and installing either constvplugin or openmm-ic-plugin.Read 12 Oct 2026 · mdcraft.readthedocs.io

Install options

MDCraft can be installed with pip, Conda, or Mamba, or from source, and requires Python 3.9 or later.Read 12 Oct 2026 · mdcraft.readthedocs.io

OpenMM prerequisite

Users installing with pip who plan to use OpenMM must compile and build OpenMM themselves; Conda/Mamba users can install it through those package managers.Read 5 Oct 2026 · mdcraft.readthedocs.io

OpenMM requirement

When installing with pip, users planning to use OpenMM must compile and build OpenMM themselves; Conda or Mamba instructions are provided for installing it.Read 12 Oct 2026 · mdcraft.readthedocs.io

OpenMM support

The OpenMM submodule provides helpers for setting up simulations, including coarse-grained simulations with reduced units.Read 5 Oct 2026 · mdcraft.readthedocs.io

Plotting

The plot submodule supports visualizing analysis results in publication-ready figures using Matplotlib.Read 5 Oct 2026 · mdcraft.readthedocs.io

Python requirement

MDCraft requires Python 3.9 or later.Read 5 Oct 2026 · mdcraft.readthedocs.io

Research workflow

The documentation describes MDCraft as supporting simulation setup and execution, trajectory analysis, modeling, and plotting data for scientific publications.Read 12 Oct 2026 · mdcraft.readthedocs.io

Simulation integrations

MDCraft includes helper functions for setting up LAMMPS simulations and extensions to OpenMM, including custom bond and pair potentials and NetCDF trajectory support.Read 12 Oct 2026 · github.com

Support and contributions

The project invites questions in GitHub Discussions, bug reports and feature requests through issues, and contributions through pull requests.Read 5 Oct 2026 · github.com

Tutorial status

The documentation labels its curated user-guide examples as a work in progress.Read 12 Oct 2026 · mdcraft.readthedocs.io

Where Specifiction places it

• Physics Simulation Software#80 of 897.0