ReacNetGenerator
Guides
Tutorials and Applications
Developing
External resources
Paper
Group
GitHub
Guides
Tutorials and Applications
Developing
External resources
Paper
Group
GitHub
Quick search
Guides
Installation
Build ReacNetGenerator
Command line interface
Enable HMM filter
GUI version
Python interface
Online report loader
Tutorials and Applications
Simulation of the oxidation of methane
The thermal decomposition of CL-20 (C
6
H
6
N
12
O
12
)
Developing
Python API
External resources
ReacNetGenerator paper
Accepted manuscript
GitHub
Docs
»
Tutorials and Applications
← Python interface
Simulation of the oxidation of methane →
Tutorials and Applications
¶
Tutorials and Applications
Simulation of the oxidation of methane
Step 1: Preparing the reference dataset
Step 2. Training the Deep Potential (DP)
Step 3: Freeze the model
Step 4: Running MD simulation based on the DP
Step 5: Analysis of the trajectory
Acknowledge
References
The thermal decomposition of CL-20 (C
6
H
6
N
12
O
12
)
Reference dataset
QM calculation
Training of the NN PES
Reactive molecular dynamic simulation
Analysis by ReacNetGenerator
← Python interface
Simulation of the oxidation of methane →