OpenMM plugin to interface with XTB
☆20Nov 5, 2025Updated 4 months ago
Alternatives and similar repositories for openmm-xtb
Users that are interested in openmm-xtb are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Adding hydrogens to molecular models☆59Nov 24, 2025Updated 4 months ago
- High level API for using machine learning models in OpenMM simulations☆152Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆353Mar 4, 2026Updated 3 weeks ago
- Geometrical Counter-Poise Correction☆13Nov 19, 2024Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆131Aug 12, 2025Updated 7 months ago
- ☆13Sep 29, 2023Updated 2 years ago
- Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.☆17Feb 6, 2026Updated last month
- Yasara plugins for Gromacs users☆33Jan 8, 2024Updated 2 years ago
- ☆16Nov 2, 2024Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Jun 18, 2025Updated 9 months ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- ☆20Feb 13, 2026Updated last month
- Modular computation tool chain library☆21Mar 4, 2026Updated 3 weeks ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆18Mar 31, 2021Updated 4 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Jun 8, 2024Updated last year
- Alexandria Chemistry Toolkit☆16Mar 17, 2026Updated last week
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 7 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆24Updated this week
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆23Sep 5, 2025Updated 6 months ago
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated 9 months ago
- Row is a command line tool that helps you manage workflows on HPC resources.☆16Mar 18, 2026Updated last week
- Implementation in Julia of unitary core transformations approach to finding eigenvalues of companion matrices☆12Feb 6, 2025Updated last year
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆81Mar 7, 2024Updated 2 years ago
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 6 months ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 7 months ago
- Repository for material from the 2020 MC/MD Summer Workshop☆14Jul 12, 2024Updated last year
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆23Feb 2, 2024Updated 2 years ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 3 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆27Mar 11, 2026Updated 2 weeks ago
- FortranCL: a Fortran 90 interface for OpenCL☆11Jun 27, 2024Updated last year
- ☆12May 20, 2023Updated 2 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆35Dec 10, 2025Updated 3 months ago
- Density based object completion over PBC.☆30Dec 10, 2024Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 6 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated last week
- mmCIF-based extension dictionary for computed structure models☆24Feb 5, 2026Updated last month