MDAnalysis / transport-analysisLinks
A Python package to compute and analyze transport properties.
☆13Updated 10 months ago
Alternatives and similar repositories for transport-analysis
Users that are interested in transport-analysis are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆49Updated last week
- OpenMM plugin for simulating electrochemical systems☆21Updated 9 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- ☆11Updated last year
- Molecular simulation toolkit☆16Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆72Updated 2 weeks ago
- ☆28Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆41Updated 2 years ago
- Automated calculation of cavity in molecular cages☆21Updated 4 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆59Updated last month
- ☆41Updated this week
- tmQM dataset files☆53Updated 3 months ago
- Gromacs topology template generator☆15Updated 3 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆9Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 2 months ago
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 2 weeks ago
- ☆31Updated 3 weeks ago
- ☆60Updated this week
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 7 months ago
- QM/MM Study Group☆14Updated 6 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- ☆46Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month