MDAnalysis / transport-analysis
A Python package to compute and analyze transport properties.
☆11Updated 7 months ago
Alternatives and similar repositories for transport-analysis:
Users that are interested in transport-analysis are comparing it to the libraries listed below
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- ☆14Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆17Updated 6 months ago
- Gromacs topology template generator☆15Updated 3 years ago
- Molecular simulation toolkit☆14Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆49Updated 8 months ago
- Gromacs Topology Files for common Ionic Liquids☆20Updated 4 months ago
- ☆27Updated 3 years ago
- MLP training for molecular systems☆46Updated last week
- This is the repository corresponding to the TS-tools project.☆22Updated this week
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆20Updated 4 months ago
- ☆11Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated 10 months ago
- QM/MM Study Group☆14Updated 6 years ago
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Updated 3 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆12Updated 9 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆20Updated last month
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- For advanced physics-driven combined with neural network enhancement force field.☆12Updated 3 weeks ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- ☆16Updated 5 months ago
- Automated calculation of cavity in molecular cages☆18Updated 3 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- ☆20Updated 2 weeks ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago