Dockerfile for GROMACS
☆52Jun 29, 2023Updated 2 years ago
Alternatives and similar repositories for gromacs-docker
Users that are interested in gromacs-docker are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- APBS & PDB2PQR - software for biomolecular electrostatics and solvation☆31Jun 11, 2022Updated 3 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Jan 13, 2023Updated 3 years ago
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 6 years ago
- A library for converting molecular topologies☆13May 20, 2015Updated 10 years ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆188Sep 4, 2025Updated 7 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆69Jun 1, 2025Updated 10 months ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- ☆11Oct 23, 2025Updated 5 months ago
- Main repository for METAGUI3☆21Jun 19, 2021Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- tools for GROMACS☆144Jul 11, 2025Updated 9 months ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Jan 22, 2026Updated 2 months ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 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.
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- FragIt main repository☆27Mar 6, 2026Updated last month
- ☆14Jul 6, 2023Updated 2 years ago
- Reads Gromacs EDR file to populate a pandas dataframe☆33Oct 12, 2025Updated 6 months ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.☆12Feb 18, 2022Updated 4 years ago
- A python interface for the GROMACS molecular simulation package.☆24Jun 4, 2012Updated 13 years ago
- LiveCoMS GROMACS Tutorials Paper☆139Jun 28, 2019Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated 11 months ago
- Proof of concept to use ansible + Lmod to deploy a bioinformatics server☆25Jun 5, 2025Updated 10 months ago
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated 11 months ago
- Package for reading, analysis and visualization of metadynamics HILLS with 3 collective variables (addendum to metadynminer)☆11Apr 29, 2022Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 8 years ago
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- Home of the public Martini 3 lipid parameters☆24Sep 29, 2025Updated 6 months 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.
- K-means clustering☆22Sep 7, 2021Updated 4 years ago
- Some of useful tcl scripts to analyse data from VMD☆15Aug 2, 2022Updated 3 years ago
- This is a short tutorial showing how to use both VMD and MDAnalysis to analyse a molecular dynamics simulation of a membrane protein.☆28Oct 1, 2020Updated 5 years ago
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- An implementation of Delaney's ESOL method using the RDKit☆62Sep 6, 2018Updated 7 years ago
- Metrics for our protein design competitions.☆35Nov 1, 2024Updated last year
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago