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GPU Accelerated Side-Chain Optimization
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Last Published: May 24 2023
Version: 1.0.0-beta
Overview
Welcome
Recent Work
Download
Install
Source Code
Publications
Collaborations
Manual
Commands
Properties
Examples
Input Files for FFX
Convert File Format
GPU Accelerated Side-Chain Optimization
Side-Chain Optimization and Mutation via Many-Body DEE
Organic Crystal Thermodynamics
AMOEBA-assisted X-ray Refinement
Thermodynamic Polymorph Search
GPU Accelerated MC-OST Solvation Free Energy
Parallelization
License
FFX Team
Integrations
Binder
Google Colab
Mathematica
Modules
Modules
Algorithms
Crystal
Numerics
OpenMM Wrappers
Parallel Java
Potential
User Interfaces
Utilities
X-Ray Refinement
Project Info
Project Information
Project Reports
Examples
Example
Description
Input File Format for Force Field X
Conversion Between File Formats
GPU Accelerated Side-Chain Optimization via Many-Body Dead-End Elimination
Side-Chain Optimization and Mutation via Many-Body DEE
Absolute Organic Crystal Thermodynamic Stability
AMOEBA-assisted X-ray Refinement at High and Low Resolution
Organic Crystal Thermodynamic Polymorph Search
GPU Accelerated MC-OST Solvation Free Energy