Molecular dynamics (MD) simulations supported by k-Bags Convolutional Neural Network (kcon).
Molecular Dynamics (MD) simulations supported by k-Bags Convolutional Neural Network (kCON).
Author: Jinzhe Zeng
Email: [email protected]
Many thanks to Xin Chen for his help and development of kCON.
pip install kconmd
$ git clone https://github.com/njzjz/kconmd
$ cd kconmd/
$ pip install .
See examples/example.py.
See examples/server.py and examples/client.py.
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