A Package for Parametrization of Molecular Mechanics Force Fields
☆33Nov 13, 2022Updated 3 years ago
Alternatives and similar repositories for ParaMol
Users that are interested in ParaMol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆43Apr 27, 2026Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated 4 months ago
- ☆17Jul 28, 2022Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆404Updated this week
- Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning po…☆23Updated this week
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- Enhanced sampling in the representation space of atomistic neural networks.☆15Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆82Jul 6, 2026Updated 3 weeks ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 20, 2026Updated last week
- ☆32Oct 19, 2023Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Analysis of non-covalent interactions in MD trajectories☆69Jan 3, 2025Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆26Jul 19, 2021Updated 5 years ago
- MLP training for molecular systems☆61Jul 8, 2026Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Jul 20, 2026Updated last week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Python wrapper for packmol molecule packing program☆12Jan 4, 2016Updated 10 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 9 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Jul 7, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Python implementation of the direct MaxFlux method for transition state search☆45Jul 14, 2026Updated 2 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Jul 21, 2026Updated last week
- A stripped-down set of just antechamber, sqm, and tleap.☆34Sep 20, 2021Updated 4 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- Sire Molecular Simulations Framework☆67Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆377Jul 13, 2026Updated 2 weeks ago
- ☆31Jul 8, 2026Updated 2 weeks ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated last year
- ☆48Feb 17, 2026Updated 5 months ago
- 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.
- ☆21Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆126Updated this week
- Statistical Analysis of Docking Results and Scoring functions☆21May 14, 2026Updated 2 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- High level API for using machine learning models in OpenMM simulations☆176Jul 17, 2026Updated last week
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 9 months ago