Partial Charge assignment for Molecular Dynamics
☆23Dec 15, 2025Updated 4 months ago
Alternatives and similar repositories for DASH-tree
Users that are interested in DASH-tree are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Apr 6, 2026Updated 3 weeks ago
- ☆13Oct 9, 2025Updated 6 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Apr 23, 2026Updated last week
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Apr 15, 2026Updated 2 weeks ago
- ☆43Jan 10, 2026Updated 3 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 2 months ago
- Run OpenMM with forces provided by any Python program☆40Dec 25, 2024Updated last year
- OpenFF NAGL☆20Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated last month
- A library to perform targeted free energy perturbation with normalizing flows.☆11Sep 1, 2025Updated 7 months ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated last year
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Contains relevant project files to publicly available tautomer database "Tautobase"☆23Nov 8, 2022Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated 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.
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆64Dec 17, 2025Updated 4 months ago
- Optimize classical force field parameters against reference data☆11Apr 12, 2026Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆92Updated this week
- An automated framework for generating optimized partial charges for molecules☆40Apr 6, 2026Updated 3 weeks ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆60Apr 22, 2026Updated last week
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 2 years ago
- ☆14Jul 24, 2023Updated 2 years ago
- ☆15Jun 25, 2025Updated 10 months ago
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 3 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 6 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆76Apr 6, 2026Updated 3 weeks ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated last year
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆12Dec 1, 2025Updated 5 months ago
- byteff source code☆82Feb 26, 2025Updated last year
- ☆18Dec 5, 2024Updated last year
- ☆20Jan 31, 2021Updated 5 years 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.
- Printing text using protein structures☆14Aug 9, 2021Updated 4 years ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 3 weeks ago
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated last year
- md++ code☆14Updated this week
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆27Mar 24, 2026Updated last month
- Mapping from Coarse Grain Models to Atomistic (and Back)☆20Sep 27, 2023Updated 2 years ago