Autodesk / molecular-design-toolkit
Notebook-integrated tools for molecular simulation and visualization
☆165Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for molecular-design-toolkit
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js☆75Updated 6 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆181Updated last year
- Python interface of cpptraj☆171Updated 2 months ago
- HTMD: Programming Environment for Molecular Discovery☆260Updated 2 weeks ago
- Sire Molecular Simulations Framework☆95Updated last year
- MD trajectory server☆35Updated last year
- Experiments with expanded ensembles to explore chemical space☆181Updated 11 months ago
- LiveCoMS GROMACS Tutorials Paper☆109Updated 5 years ago
- Tinker: Software Tools for Molecular Design☆130Updated last week
- Biomolecular simulation trajectory/data analysis.☆138Updated 2 weeks ago
- ☆103Updated 8 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- APBS - software for biomolecular electrostatics and solvation☆127Updated 4 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆240Updated last month
- Collective variables library for molecular simulation and analysis programs☆211Updated this week
- MoleculeKit: Your favorite molecule manipulation kit☆205Updated 2 weeks ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆119Updated 5 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆251Updated this week
- psi4+RDKit☆97Updated last year
- Describe and apply transformation on molecular structures and topologies☆98Updated this week
- A hierarchical, component based molecule builder☆173Updated 3 weeks ago
- An open set of tools for automating tasks relating to small molecules☆63Updated 3 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆259Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆318Updated this week
- LOOS: a lightweight object-oriented structure analysis library☆122Updated 2 weeks ago
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆28Updated 11 months ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆109Updated 5 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆135Updated 3 months ago
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆107Updated 6 months ago
- Systematic force field optimization.☆146Updated this week