Molecular simulation toolkit
☆20Jun 6, 2026Updated last week
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 3 years ago
- Polarisable force field for ionic liquids☆18Apr 16, 2026Updated 2 months ago
- ☆61Jul 10, 2025Updated 11 months ago
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- 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☆15Sep 18, 2023Updated 2 years ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆27Feb 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.☆15Jun 11, 2026Updated last week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Updated this 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☆13May 19, 2026Updated 3 weeks ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- Force field for ionic liquids☆77Apr 16, 2026Updated 2 months ago
- Generate PEG topology for GROMACS and LAMMPS☆26Aug 19, 2024Updated last year
- the simple alchemistry library☆240Jun 1, 2026Updated 2 weeks ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- ☆15Nov 7, 2022Updated 3 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 2 years ago
- rule-based virtual polymer library generator☆54Dec 23, 2025Updated 5 months ago
- MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules☆23Mar 21, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- 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 3 years ago
- Thermodynamic Phase Diagram Generator☆60Mar 5, 2022Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆49Jul 5, 2024Updated last year
- Conversion tool for molecular simulations☆229Jan 22, 2026Updated 4 months ago
- Automatic MARTINI parametrization of small organic molecules☆75May 28, 2025Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- ☆24Jun 16, 2025Updated last year
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- ☆82Dec 18, 2024Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆30May 2, 2020Updated 6 years ago
- a python package for the interfacial analysis of molecular simulations☆95Jun 11, 2026Updated last week
- Tool to build force field input files for molecular simulation☆201Apr 1, 2026Updated 2 months ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 2 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆33Sep 3, 2024Updated last year