Dockerfile for GROMACS
☆52Jun 29, 2023Updated 3 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:
- 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
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- APBS & PDB2PQR - software for biomolecular electrostatics and solvation☆31Jun 11, 2022Updated 4 years ago
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 6 years ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆190May 20, 2026Updated 2 months 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.
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆70Jun 1, 2025Updated last year
- A library for converting molecular topologies☆13May 20, 2015Updated 11 years ago
- ☆11May 12, 2026Updated 2 months ago
- Main repository for METAGUI3☆22Jun 19, 2021Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- FragIt main repository☆28Mar 6, 2026Updated 4 months ago
- tools for GROMACS☆148Jul 11, 2025Updated last year
- 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
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆14Jul 6, 2023Updated 3 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 last year
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆27Dec 31, 2021Updated 4 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Jan 22, 2026Updated 6 months ago
- Reads Gromacs EDR file to populate a pandas dataframe☆34Oct 12, 2025Updated 9 months ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- Fast, parallelized implementation of Principal Component Analysis with constant memory consumption for large data sets.☆12Feb 18, 2022Updated 4 years ago
- LiveCoMS GROMACS Tutorials Paper☆145Jun 28, 2019Updated 7 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.
- ☆13Oct 21, 2018Updated 7 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- Proof of concept to use ansible + Lmod to deploy a bioinformatics server☆26Jun 5, 2025Updated last year
- Some of useful tcl scripts to analyse data from VMD☆15Aug 2, 2022Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS with 3 collective variables (addendum to metadynminer)☆11Apr 29, 2022Updated 4 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 8 years ago
- A collection of cheminformatics scripts that use rdkit☆73Jul 1, 2022Updated 4 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
- K-means clustering☆22Sep 7, 2021Updated 4 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.
- 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
- Recharge and bill payment☆11May 5, 2021Updated 5 years ago
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago
- An implementation of Delaney's ESOL method using the RDKit☆64Sep 6, 2018Updated 7 years ago
- Source code for the BUDE Alanine Scan web application.☆15May 27, 2025Updated last year
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago