Partial Charge assignment for Molecular Dynamics
☆24Aug 11, 2026Updated 2 weeks 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☆11Updated this week
- ☆12Oct 9, 2025Updated 10 months ago
- ☆17Apr 22, 2025Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated last month
- 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.
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆21Mar 30, 2025Updated last year
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated 2 weeks ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last week
- Run OpenMM with forces provided by any Python program☆42Dec 25, 2024Updated last year
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 3 years ago
- ☆48Jul 17, 2026Updated last month
- core data models of the Open Free Energy ecosystem☆44Updated this week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆64Aug 10, 2026Updated 2 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- 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 library to align rigid molecules and clusters☆13Aug 8, 2026Updated 3 weeks ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated 2 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- ColabReaction☆18Dec 31, 2025Updated 7 months ago
- OpenFF NAGL☆22Aug 23, 2026Updated last week
- A library to perform targeted free energy perturbation with normalizing flows.☆11Aug 11, 2026Updated 2 weeks 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
- Constant pH simulation with OpenMM☆20Aug 14, 2026Updated 2 weeks ago
- ☆40Jun 10, 2025Updated last year
- 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.
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆85Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆278Apr 16, 2026Updated 4 months ago
- ☆15Aug 8, 2025Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 8 months ago
- byteff source code☆88Feb 26, 2025Updated last year
- ☆26Dec 11, 2024Updated last year
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- ☆17Sep 26, 2025Updated 11 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.
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated 10 months ago
- A platform for setting up high throughput polymer electrolyte MD simulations.☆23May 9, 2026Updated 3 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Optimize classical force field parameters against reference data☆12Aug 10, 2026Updated 2 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆69Updated this week
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆11Jul 10, 2026Updated last month
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago