Tutorials
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Tutorials
Tutorials Documentation
Building a Quantum Dot Model
Forcefield Optimization
Preparing a Simulation Box
Run Classical Molecular Dynamics Simulations
Filter candidates and compute their properties
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Tutorials Documentation
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Tutorials Documentation
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Three tutorial examples are presented here.
Building a Quantum Dot Model
Installation Requirements
The inorganic core
Surface Anchoring Points
CAT input: building the Quantum Dot
Forcefield Optimization
Installation Requirements
Basic - The core
The param block
The pes block
The job block
The monte_carlo block
Advanced - The nanocrystal
The param block
The psf block
The job block
Preparing a Simulation Box
Installation Requirements
Getting started - The molecules
The .xyz files
Other file extensions
Preparing the box
Generating the .psf file
Preparing the simulation
Run Classical Molecular Dynamics Simulations
Filter candidates and compute their properties
1. Filtering
2. Properties Calculation
How to perform the calculations
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