kconmd 1.0.17
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Description:
kconmd 1.0.17
kconMD (k-Bags Convolutional Neural Network Molecular Dynamics)
Molecular Dynamics (MD) simulations supported by k-Bags Convolutional Neural Network (kCON).
Author: Jinzhe Zeng
Email: [email protected]
Acknowledgement
Many thanks to Xin Chen for his help and development of kCON.
Requirements
numpy
scipy
matplotlib
scikit-learn
ASE
TensorFlow
Installation
With pip
pip install kconmd
Build from source
$ git clone https://github.com/njzjz/kconmd
$ cd kconmd/
$ pip install .
Examples
Simple example
See examples/example.py.
Client–server model
See examples/server.py and examples/client.py.
Run MD with LAMMPS
See njzjz/Pyforce repository and install Pyforce module. Then rename examples/client.py as force.py and put it where you run LAMMPS. Add a line in the LAMMPS input file:
fix 1 all pyforce C H O
License:
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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