Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
☆32May 6, 2024Updated 2 years ago
Alternatives and similar repositories for OpenMM-MD
Users that are interested in OpenMM-MD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- pKa estimates for proteins using an ensemble approach☆31Jun 26, 2026Updated 3 weeks ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Jul 10, 2026Updated last week
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Adaptive landscape flattening scripts for MSLD☆18Jul 14, 2026Updated last week
- The OpenMM Cookbook and Tutorials☆58Apr 28, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Python version of the modified Seminario method code☆18Nov 15, 2020Updated 5 years ago
- ☆64Dec 10, 2025Updated 7 months ago
- ☆13Jul 11, 2017Updated 9 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 9 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆55May 30, 2025Updated last year
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- An application for configuring and running simulations with OpenMM☆81Oct 30, 2025Updated 8 months ago
- 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.
- ☆12Jul 3, 2021Updated 5 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆174May 22, 2026Updated last month
- Molecular simulation toolkit☆20Jun 6, 2026Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆123May 1, 2026Updated 2 months ago
- ☆29Feb 27, 2026Updated 4 months ago
- Exercises on Python coding☆74Jul 7, 2022Updated 4 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 3 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆21Oct 31, 2019Updated 6 years ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated 3 months ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- Python Modeling Interface☆14Jun 18, 2026Updated last month
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 8 months ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆24Jan 16, 2026Updated 6 months ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆26Jul 19, 2021Updated 5 years ago
- 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.
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated 2 years ago
- psi4+RDKit☆108May 13, 2025Updated last year
- DeltaVina scoring function☆42Apr 7, 2017Updated 9 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆11Jul 15, 2014Updated 12 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 6 years ago