Partial Charge assignment for Molecular Dynamics
☆23Dec 15, 2025Updated 2 months ago
Alternatives and similar repositories for DASH-tree
Users that are interested in DASH-tree are comparing it to the libraries listed below
Sorting:
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jan 12, 2026Updated last month
- ☆12Oct 9, 2025Updated 4 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Feb 19, 2026Updated last week
- OpenFF NAGL☆19Feb 10, 2026Updated 2 weeks ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Updated this week
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Run OpenMM with forces provided by any Python program☆39Dec 25, 2024Updated last year
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 3 weeks ago
- A library to perform targeted free energy perturbation with normalizing flows.☆10Sep 1, 2025Updated 5 months ago
- Constant pH simulation with OpenMM☆18Mar 26, 2025Updated 11 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- A set of tools for analyzing molecular dynamics simulations☆12Feb 5, 2026Updated 3 weeks ago
- Primer of crystal symmetry and space group☆16Jan 7, 2026Updated last month
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Dec 8, 2016Updated 9 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated 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.☆61Dec 17, 2025Updated 2 months ago
- Virtual screening and cheminformatics utilities☆14Jan 20, 2016Updated 10 years ago
- ☆15Jun 25, 2025Updated 8 months ago
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆16Apr 12, 2024Updated last year
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆16Jan 30, 2026Updated last month
- An interface for generating simple crystal structures for molecular dynamics simulations.☆17Aug 25, 2025Updated 6 months ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine lear…☆24Jun 10, 2025Updated 8 months ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Nov 8, 2022Updated 3 years ago
- Printing text using protein structures☆14Aug 9, 2021Updated 4 years ago
- Electronegativity equilibration model for atomic partial charges☆22Nov 10, 2025Updated 3 months ago
- ☆15Nov 7, 2022Updated 3 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 5 months ago
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated last year
- An engine for electrostatic ML embedding for multiscale modelling.☆26Feb 20, 2026Updated last week
- Solvent accessible surface area calculation☆20Mar 12, 2025Updated 11 months ago