MDCraft
The facts below are what the maker publishes about MDCraft, checked and dated. Our editors have not written about it yet.
The facts
Each one read from MDCraft's own pages, with the date it was checked.
What it does
- Algorithms
- Its algorithm module provides Numba, NumPy, and SciPy algorithms for data wrangling and evaluating structural and dynamical properties.checked 12 Oct 2026
- Analysis
- Its analysis tools include high-level classes and low-level optimized algorithms for calculating properties from simulation data.checked 5 Oct 2026
- Analysis tools
- Its analysis module provides serial and parallel data analysis tools built on the MDAnalysis framework.checked 12 Oct 2026
- 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.checked 12 Oct 2026
- 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.checked 12 Oct 2026
- 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.checked 12 Oct 2026
- Image charge dependency
- Using the OpenMM image-charge method requires installing constvplugin or openmm-ic-plugin.checked 5 Oct 2026
- Image charges requirement
- Using the OpenMM image-charges method requires compiling and installing either constvplugin or openmm-ic-plugin.checked 12 Oct 2026
- Install options
- MDCraft can be installed with pip, Conda, or Mamba, or from source, and requires Python 3.9 or later.checked 12 Oct 2026
- Integrations
- The documentation describes OpenMM simulation helpers and a LAMMPS trajectory reader and topology utilities.checked 5 Oct 2026
- License
- The project repository identifies MDCraft as licensed under GPL-3.0.checked 12 Oct 2026
- 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.checked 5 Oct 2026
- 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.checked 12 Oct 2026
- OpenMM support
- The OpenMM submodule provides helpers for setting up simulations, including coarse-grained simulations with reduced units.checked 5 Oct 2026
- Plotting
- The plot submodule supports visualizing analysis results in publication-ready figures using Matplotlib.checked 5 Oct 2026
- Purpose
- MDCraft is a Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems.checked 12 Oct 2026
- Python requirement
- MDCraft requires Python 3.9 or later.checked 5 Oct 2026
- Research workflow
- The documentation describes MDCraft as supporting simulation setup and execution, trajectory analysis, modeling, and plotting data for scientific publications.checked 12 Oct 2026
- Security
- The opened documentation and repository pages provide no stated security or compliance commitments.checked 5 Oct 2026
- 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.checked 12 Oct 2026
- Support and contributions
- The project invites questions in GitHub Discussions, bug reports and feature requests through issues, and contributions through pull requests.checked 5 Oct 2026
- Tutorial status
- The documentation labels its curated user-guide examples as a work in progress.checked 12 Oct 2026
Money
- Free plan
- Yeschecked 24 Sep 2026
The company
- Maker
- The documentation copyright names Benjamin Ye and Pierre Walker; the opened pages do not state a company name or headquarters.checked 5 Oct 2026
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