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by Omnia Molecular Dynamics (Organization)
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Packages
| Name | Latest Version | Summary | Updated | License |
|---|
| openff-forcefields | 2.0.0rc.1 | Force fields released by the Open Force Field Initiative. | Jun 16, 2023 | CC-BY-4.0 |
| openmm | 7.4.2 | A high performance toolkit for molecular simulation. | Mar 25, 2025 | LGPL and MIT |
| fftw3f | 3.3.4 | The fastest Fourier transform in the west. | Mar 25, 2025 | GPL |
| mdtraj | 1.9.1 | A modern, open library for the analysis of molecular dynamics trajectories | Mar 25, 2025 | GNU Lesser General Public License v2 or later (LGPLv2+) |
| scripttest | 1.3 | scripttest is a library to help you test your interactive command-line applications. | Mar 25, 2025 | — |
| fastcluster | 1.1.20 | Fast hierarchical clustering routines for R and Python. | Mar 25, 2025 | BSD License or GNU General Public License v2 (GPLv2) |
| msmbuilder | 3.8.0 | MSMBuilder: Statistical models for biomolecular dynamics | Mar 25, 2025 | LGPLv2.1+ |
| ambermini | 16.16.0 | A stripped-down set of just antechamber, sqm, and tleap. See https://github.com/swails/ambermini | Mar 25, 2025 | GNU GPL v3 |
| pymbar | 3.0.3 | Python implementation of the multistate Bennett acceptance ratio (MBAR) method. | Mar 25, 2025 | MIT |
| openmmtools | 0.20.0 | An OpenMM toolkit: test systems, integrators, and alchemical support | Mar 25, 2025 | MIT |
| jpype1 | 0.6.0 | A Python to Java bridge. | Mar 25, 2025 | Apache Software License |
| docopt | 0.6.2 | Pythonic argument parser, that will make you smile | Mar 25, 2025 | MIT License |
| yank | 0.25.2 | — | Mar 25, 2025 | MIT |
| latexcodec | 1.0.1 | A lexer and codec to work with LaTeX code in Python. | Mar 25, 2025 | MIT License |
| oset | 0.1.3 | Ordered Set. | Mar 25, 2025 | Python Software Foundation License |
| pybtex | 0.18 | A BibTeX-compatible bibliography processor in Python | Mar 25, 2025 | MIT License |
| sphinxcontrib-bibtex | 0.3.2 | A Sphinx extension for BibTeX style citations. | Mar 25, 2025 | BSD |
| pybtex-docutils | 0.2.1 | A docutils backend for pybtex. | Mar 25, 2025 | MIT |
| pyemma | 2.4 | PyEMMA (EMMA = Emma's Markov Model Algorithms) is an open source Python/C package for analysis of extensive molecular dynamics simulations | Mar 25, 2025 | LGPLv3+ |
| pystallone | 1.0.0b7 | Python binding for Stallone java library | Mar 25, 2025 | BSD License |
| pdbfixer | 1.6 | PDBFixer fixes problems in PDB files to prepare them for molecular simulation. | Mar 25, 2025 | MIT |
| packmol | 2016.06.09 | Packing Optimization for Molecular Dynamics Simulations | Mar 25, 2025 | GPL |
| omnia | 1.0 | Metapackage for the omnia.md biophysical simulation consortium. | Mar 25, 2025 | GPL |
| numdifftools | 0.9.14 | Solves automatic numerical differentiation problems in one or more variables. | Mar 25, 2025 | BSD License |
| munkres | 1.0.7 | munkres algorithm for the Assignment Problem | Mar 25, 2025 | BSD License |