Molecular simulation toolkit
☆20Sep 17, 2025Updated 7 months ago
Alternatives and similar repositories for mstk
Users that are interested in mstk are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 2 years ago
- Polarisable force field for ionic liquids☆17Apr 16, 2026Updated 3 weeks ago
- ☆61Jul 10, 2025Updated 10 months ago
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Sep 18, 2023Updated 2 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Feb 5, 2024Updated 2 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆15Apr 23, 2026Updated 2 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆65May 2, 2026Updated last week
- helPME: an efficient library for particle mesh Ewald☆31Feb 28, 2022Updated 4 years ago
- Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy☆13Nov 24, 2025Updated 5 months ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 2 years ago
- Force field for ionic liquids☆74Apr 16, 2026Updated 3 weeks ago
- Generate PEG topology for GROMACS and LAMMPS☆25Aug 19, 2024Updated last year
- the simple alchemistry library