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:
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 3 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Jan 16, 2026Updated 5 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆118Jun 26, 2026Updated last week
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆44Jun 10, 2026Updated 3 weeks ago
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13May 3, 2026Updated 2 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- Constant pH simulation with OpenMM☆20Mar 10, 2026Updated 3 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆34Dec 10, 2025Updated 6 months ago
- P2PXML: Deep Geometric Framework to Predict Antibody-Antigen Binding Affinity (Journal of Structural Biology)☆13Feb 24, 2026Updated 4 months ago
- BoFiN HEOM Python version.☆17Aug 28, 2023Updated 2 years ago
- Cavity molecular dynamics simulations for vibrational strong and ultrastrong coupling, including code implementation, job submission, dat…☆16Jun 26, 2025Updated last year
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆25Oct 18, 2019Updated 6 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆15Jun 25, 2025Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Jun 12, 2023Updated 3 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 8 months ago
- Python based scripts for D3R grand challenge 2 analysis☆16Apr 25, 2017Updated 9 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- a python package for reduced density matrix techniques☆16Sep 4, 2020Updated 5 years ago
- ☆11Sep 16, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Repository with code supporting PNAS article☆11Jun 6, 2023Updated 3 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
- Automatic Mutual Information Noise Omission☆16Oct 8, 2024Updated last year
- An application for configuring and running simulations with OpenMM☆81Oct 30, 2025Updated 8 months ago
- Code for the Materials Scholar website☆10May 2, 2023Updated 3 years ago
- Package that facilitates pulling database entries from KEGG via its REST API☆12Jun 9, 2026Updated 3 weeks ago
- ☆17Jan 13, 2026Updated 5 months ago
- A python module to plot secondary structure schemes☆26Mar 18, 2026Updated 3 months ago
- The OpenMM Cookbook and Tutorials☆58Apr 28, 2026Updated 2 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Rigid Body Dynamics with OpenMM☆12May 29, 2018Updated 8 years ago
- A python package for generating disordered sequences and disorder sequence variants.☆17Jun 2, 2026Updated last month
- ☆17Jul 7, 2024Updated last year
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆30May 2, 2020Updated 6 years ago
- ☆15Jun 4, 2024Updated 2 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆18Mar 14, 2025Updated last year