cctbx / cctbx_project
Computational Crystallography Toolbox
☆216Updated this week
Related projects: ⓘ
- Diffraction Integration for Advanced Light Sources☆70Updated this week
- DFTB+ general package for performing fast atomistic simulations☆325Updated last week
- Collective variables library for molecular simulation and analysis programs☆201Updated this week
- macromolecular crystallography library and utilities☆217Updated this week
- Library for reading and writing chemistry files☆163Updated 6 months ago
- Development version of plumed 2☆352Updated this week
- Conversion tool for molecular simulations☆186Updated 3 months ago
- A hierarchical, component based molecule builder☆171Updated last week
- An expert system for automated reduction of X-ray diffraction data from macromolecular crystals☆18Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆160Updated this week
- C library for finding and handling crystal symmetries☆278Updated last week
- Tinker: Software Tools for Molecular Design☆130Updated 2 weeks ago
- Packmol - Initial configurations for molecular dynamics simulations☆220Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆309Updated this week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆249Updated last month
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆149Updated 4 months ago
- Biomolecular simulation trajectory/data analysis.☆134Updated 2 weeks ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆140Updated this week
- A package for atom-typing as well as applying and disseminating forcefields☆119Updated this week
- Systematic force field optimization.☆144Updated 3 weeks ago
- An open library for the analysis of molecular dynamics trajectories☆584Updated this week
- Atomistic Manipulation Toolkit☆79Updated 4 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆235Updated 3 weeks ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆347Updated last month
- Powerful, efficient particle trajectory analysis in scientific Python.☆270Updated this week
- i-PI: a universal force engine☆220Updated last week
- Combining Psi4 and Numpy for education and development.☆333Updated 8 months ago
- Parsers and algorithms for computational chemistry logfiles☆324Updated this week
- Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, …☆182Updated this week
- Software Suite for Advanced General Ensemble Simulations☆82Updated last year