☆25Aug 1, 2023Updated 2 years ago
Alternatives and similar repositories for AutoFEP_For_GMX
Users that are interested in AutoFEP_For_GMX are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tools to add restraints to FEP runs. Includes a workflow to determine reference structures and restraint widths from plain MD simulations…☆12Mar 12, 2026Updated last month
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 4 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆210Sep 22, 2023Updated 2 years ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆24Jul 28, 2024Updated last year
- Adaptive string method implementation in AmberTools23 and Amber22☆14Jan 7, 2025Updated last year
- 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.
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Oct 18, 2019Updated 6 years ago
- The official GitHub repository for the Nature Communications paper "Computational Design of Generalist Cyclopropanases with Stereodiverge…☆13Jan 23, 2026Updated 2 months ago
- Data visualizations for biomolecular dynamics☆17Oct 30, 2018Updated 7 years ago
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated 2 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated 11 months ago
- A biological dual-language foundation model☆12Jun 16, 2025Updated 10 months ago
- 好的CADD教程,资源总结☆25Apr 8, 2024Updated 2 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.
- ☆40Jul 17, 2024Updated last year
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Apr 3, 2026Updated last week
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Jun 16, 2025Updated 10 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- This is a voice control module for Raspberry Pi with Petoi Bittle.☆15Sep 18, 2021Updated 4 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆41Aug 11, 2023Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Jun 15, 2019Updated 6 years ago
- Structure-based self-supervised learning enables ultrafast prediction of stability changes upon mutations☆102Dec 10, 2025Updated 4 months ago
- A tool for setting up free energy simulations.☆36Oct 20, 2022Updated 3 years 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.
- ☆17Sep 4, 2023Updated 2 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆35Dec 10, 2025Updated 4 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆137May 24, 2024Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆174Mar 11, 2026Updated last month
- Rosetta Funclib☆25May 9, 2020Updated 5 years ago
- ☆21Dec 11, 2024Updated last year
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆18Jan 19, 2026Updated 2 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Jun 8, 2024Updated last year
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆304Dec 8, 2025Updated 4 months ago
- Trusted force field files for gromacs☆70Oct 31, 2024Updated last year
- Fully automated high-throughput MD pipeline☆90Mar 11, 2026Updated last month
- The Vini in silico model of cancer☆12Mar 7, 2026Updated last month
- Pocket dynamics analysis tool☆18May 8, 2025Updated 11 months ago