a Python program for running QM/MM simulations using Q-Chem and OpenMM
☆16Apr 24, 2022Updated 4 years ago
Alternatives and similar repositories for QM_MM_Simulations
Users that are interested in QM_MM_Simulations are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆25Jan 16, 2026Updated 6 months ago
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆126Updated this week
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13Jul 3, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆35Dec 10, 2025Updated 8 months ago
- Cavity molecular dynamics simulations for vibrational strong and ultrastrong coupling, including code implementation, job submission, dat…☆16Jun 26, 2025Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- P2PXML: Deep Geometric Framework to Predict Antibody-Antigen Binding Affinity (Journal of Structural Biology)☆15Feb 24, 2026Updated 5 months ago
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆44Jul 29, 2026Updated 2 weeks ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- BoFiN HEOM Python version.☆17Aug 28, 2023Updated 2 years ago
- ☆15Jun 25, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆26Oct 18, 2019Updated 6 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 3 years ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- MolMiner, a generative model for fragment-based, 3D-aware, inverse conditional molecular design☆17Jul 28, 2026Updated 2 weeks ago
- a python package for reduced density matrix techniques☆16Sep 4, 2020Updated 5 years ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆22Jun 27, 2024Updated 2 years ago
- Python based scripts for D3R grand challenge 2 analysis☆16Apr 25, 2017Updated 9 years ago
- Repository with code supporting PNAS article☆11Jun 6, 2023Updated 3 years ago
- 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.
- Code for the Materials Scholar website☆10May 2, 2023Updated 3 years ago
- ☆11Sep 16, 2024Updated last year
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 4 years ago
- A curated biochemical database that integrates and refines data from KEGG and ATLAS databases to support precise analyses of biochemical …☆16May 13, 2026Updated 3 months ago
- A python module to plot secondary structure schemes☆26Mar 18, 2026Updated 4 months ago
- Automatic Mutual Information Noise Omission☆16Oct 8, 2024Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- ☆17Jan 13, 2026Updated 7 months ago
- An application for configuring and running simulations with OpenMM☆83Oct 30, 2025Updated 9 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Package that facilitates pulling database entries from KEGG via its REST API☆14Updated this week
- Rigid Body Dynamics with OpenMM☆12May 29, 2018Updated 8 years ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆33Jul 28, 2026Updated 2 weeks ago
- Classical algorithms for solving binary quadratic models☆20Aug 4, 2026Updated last week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆29May 2, 2020Updated 6 years ago
- Add CMAP parameters into common AMBER prmtop file☆14Sep 12, 2021Updated 4 years ago
- Teaching to Include Diversity and Equity in STEM: materials for Physics and Computation☆13Mar 25, 2025Updated last year