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On the recordRead 12 Oct 202624 facts
MDCraft
On the record
- Algorithms
- Its algorithm module provides Numba, NumPy, and SciPy algorithms for data wrangling and evaluating structural and dynamical properties.github.com · read 12 Oct 2026
- Analysis
- Its analysis tools include high-level classes and low-level optimized algorithms for calculating properties from simulation data.mdcraft.readthedocs.io · read 5 Oct 2026
- Analysis tools
- Its analysis module provides serial and parallel data analysis tools built on the MDAnalysis framework.github.com · read 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.mdcraft.readthedocs.io · read 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.github.com · read 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.github.com · read 12 Oct 2026
- Image charge dependency
- Using the OpenMM image-charge method requires installing constvplugin or openmm-ic-plugin.mdcraft.readthedocs.io · read 5 Oct 2026
- Image charges requirement
- Using the OpenMM image-charges method requires compiling and installing either constvplugin or openmm-ic-plugin.mdcraft.readthedocs.io · read 12 Oct 2026
- Install options
- MDCraft can be installed with pip, Conda, or Mamba, or from source, and requires Python 3.9 or later.mdcraft.readthedocs.io · read 12 Oct 2026
- Integrations
- The documentation describes OpenMM simulation helpers and a LAMMPS trajectory reader and topology utilities.mdcraft.readthedocs.io · read 5 Oct 2026
- License
- The project repository identifies MDCraft as licensed under GPL-3.0.github.com · read 12 Oct 2026
- Maker
- The documentation copyright names Benjamin Ye and Pierre Walker; the opened pages do not state a company name or headquarters.mdcraft.readthedocs.io · read 5 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.mdcraft.readthedocs.io · read 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.mdcraft.readthedocs.io · read 12 Oct 2026
- OpenMM support
- The OpenMM submodule provides helpers for setting up simulations, including coarse-grained simulations with reduced units.mdcraft.readthedocs.io · read 5 Oct 2026
- Plotting
- The plot submodule supports visualizing analysis results in publication-ready figures using Matplotlib.mdcraft.readthedocs.io · read 5 Oct 2026
- Purpose
- MDCraft is a Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems.mdcraft.readthedocs.io · read 12 Oct 2026
- Python requirement
- MDCraft requires Python 3.9 or later.mdcraft.readthedocs.io · read 5 Oct 2026
