OpenMM plugin for simulating electrochemical systems
☆22Sep 23, 2024Updated last year
Alternatives and similar repositories for openmm-velocityVerlet
Users that are interested in openmm-velocityVerlet are comparing it to the libraries listed below
Sorting:
- Molecular simulation toolkit☆20Sep 17, 2025Updated 5 months ago
- ☆61Jul 10, 2025Updated 8 months ago
- ☆15Nov 7, 2022Updated 3 years ago
- A Python package to compute and analyze transport properties.☆16Jul 27, 2025Updated 7 months ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- ☆29Jan 15, 2026Updated last month
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated 2 weeks ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated last year
- ☆47Feb 2, 2026Updated last month
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆64Mar 2, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆19Mar 3, 2026Updated last week
- ☆12Sep 19, 2022Updated 3 years ago
- a python package for reduced density matrix techniques☆16Sep 4, 2020Updated 5 years ago
- A ready-to-use energy diagram drawing program☆12Nov 23, 2023Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆31Feb 28, 2022Updated 4 years ago
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆15Apr 24, 2022Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- 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…☆55May 3, 2024Updated last year
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Sep 18, 2023Updated 2 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 11 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 6 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- ☆17Mar 24, 2025Updated 11 months ago
- For advanced physics-driven combined with neural network enhancement force field.☆17Updated this week
- Python version of the modified Seminario method code☆16Nov 15, 2020Updated 5 years ago
- ☆17Jul 6, 2023Updated 2 years ago
- Useful Collective Variables for OpenMM☆17May 9, 2024Updated last year
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated 2 weeks ago
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 4 months ago
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 2 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Mar 2, 2026Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆32Feb 27, 2026Updated last week
- Scripts for using pymol together with quantum chemistry programs☆17Nov 7, 2023Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 2 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆52Feb 27, 2026Updated last week
- The OpenMM Cookbook and Tutorials☆56Feb 11, 2026Updated 3 weeks ago