☆40Jul 17, 2024Updated last year
Alternatives and similar repositories for Learning-Computation-with-Chenggong
Users that are interested in Learning-Computation-with-Chenggong are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆12Dec 1, 2025Updated 3 months ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆11Oct 2, 2025Updated 5 months ago
- ☆10Feb 18, 2020Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- binding free energy estimator 2☆137Mar 22, 2026Updated last week
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- ☆25Jan 16, 2024Updated 2 years ago
- 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
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆17Feb 27, 2018Updated 8 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- Protocols for running MD simulations in Gromacs☆10Jun 18, 2024Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Jun 15, 2019Updated 6 years ago
- Web Platform made with Python and NextJS for automating GROMACS simulations☆36Mar 2, 2026Updated 3 weeks ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆25Aug 1, 2023Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆207Sep 22, 2023Updated 2 years ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Sep 17, 2025Updated 6 months ago
- ☆17Sep 4, 2023Updated 2 years 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
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆172Mar 11, 2026Updated 2 weeks ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆45Oct 6, 2023Updated 2 years ago
- ☆66Apr 8, 2025Updated 11 months ago
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 8 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆11Jul 15, 2014Updated 11 years ago
- PDBFixer fixes problems in PDB files☆635Mar 10, 2026Updated 2 weeks ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Mar 12, 2026Updated 2 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Dec 27, 2023Updated 2 years ago
- Adaptive string method implementation in AmberTools23 and Amber22☆14Jan 7, 2025Updated last year
- Source code for HOLE program.☆39Aug 15, 2024Updated last year
- Some collected tools for molecular simulation pipelines☆44Aug 18, 2018Updated 7 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- ☆13Sep 29, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Neural relational inference for molecular dynamics simulations☆59May 30, 2023Updated 2 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Feb 20, 2023Updated 3 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆136May 24, 2024Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 2 years ago
- ☆31Mar 11, 2026Updated 2 weeks ago
- The official GitHub repository for the Nature Communications paper "Computational Design of Generalist Cyclopropanases with Stereodiverge…☆13Jan 23, 2026Updated 2 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆74Aug 11, 2023Updated 2 years ago