Molecular simulation toolkit
☆20Sep 17, 2025Updated 6 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☆17Feb 11, 2026Updated last month
- ☆61Jul 10, 2025Updated 8 months ago
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- 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.☆14Mar 13, 2026Updated 2 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆65Mar 20, 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 4 months ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 2 years ago
- Force field for ionic liquids☆74Dec 19, 2025Updated 3 months ago
- the simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- Generate PEG topology for GROMACS and LAMMPS☆25Aug 19, 2024Updated last year
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated last year
- ☆15Nov 7, 2022Updated 3 years ago
- rule-based virtual polymer library generator☆48Dec 23, 2025Updated 3 months ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆21Mar 21, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- A ready-to-use energy diagram drawing program☆12Nov 23, 2023Updated 2 years ago
- Thermodynamic Phase Diagram Generator☆57Mar 5, 2022Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Jul 5, 2024Updated last year
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated 2 months ago
- Automatic MARTINI parametrization of small organic molecules☆73May 28, 2025Updated 10 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆24Jun 16, 2025Updated 9 months ago
- ☆81Dec 18, 2024Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28May 2, 2020Updated 5 years ago
- a python package for the interfacial analysis of molecular simulations☆94Updated this week
- Tool to build force field input files for molecular simulation☆192Mar 9, 2026Updated 3 weeks ago
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 5 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆33Sep 3, 2024Updated last year