☆40Jul 17, 2024Updated 2 years ago
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…☆25Jul 28, 2024Updated 2 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 2 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆13Dec 1, 2025Updated 8 months ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆12Oct 2, 2025Updated 10 months ago
- ☆10Feb 18, 2020Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- binding free energy estimator 2☆146Jul 29, 2026Updated last week
- PaCS-Q is a Python toolkit designed to assist with Parallel Cascade Selection simulations (PaCS) for studying protein structural transiti…☆21Apr 30, 2026Updated 3 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆26Oct 18, 2019Updated 6 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- ☆24Jan 16, 2024Updated 2 years ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆18Feb 27, 2018Updated 8 years ago
- Protocols for running MD simulations in Gromacs☆11Jun 18, 2024Updated 2 years ago
- A Web Platform for molecular dynamics automation☆39Jul 26, 2026Updated 2 weeks ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆14Dec 7, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆211Sep 22, 2023Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Jun 15, 2019Updated 7 years ago
- Robust Equilibration Detection☆29Updated this week
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆31Sep 17, 2025Updated 10 months 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
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆181Jul 28, 2026Updated last week
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆70Jul 31, 2026Updated last week
- ☆25Aug 1, 2023Updated 3 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.
- PDBFixer fixes problems in PDB files☆668Mar 10, 2026Updated 4 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 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…☆28Jun 8, 2024Updated 2 years ago
- Some collected tools for molecular simulation pipelines☆44Aug 18, 2018Updated 7 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- ☆13Sep 29, 2023Updated 2 years ago
- Neural relational inference for molecular dynamics simulations☆61May 30, 2023Updated 3 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆14Feb 20, 2023Updated 3 years ago
- Source code for HOLE program.☆41Aug 15, 2024Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Demos of many Rosetta applications☆25Jun 10, 2025Updated last year
- ☆17Sep 4, 2023Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 3 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆140May 24, 2024Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆77Aug 11, 2023Updated 2 years ago
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 8 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆102Jul 16, 2025Updated last year