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Molecular dynamics (MD) simulations supported by k-Bags Convolutional Neural Network (kcon).

Project description

kconMD (k-Bags Convolutional Neural Network Molecular Dynamics)

python version PyPI Build Status Coverage Status codecov

Molecular Dynamics (MD) simulations supported by k-Bags Convolutional Neural Network (kCON).

Author: Jinzhe Zeng


Research Group


Many thanks to Xin Chen for his help and development of kCON.



With pip

pip install kconmd

Build from source

$ git clone
$ cd kconmd/
$ pip install .


Simple example

See examples/

Client–server model

See examples/ and examples/

Run MD with LAMMPS

See njzjz/Pyforce repository and install Pyforce module. Then rename examples/ as and put it where you run LAMMPS. Add a line in the LAMMPS input file:

fix 1 all pyforce C H O

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Files for kconmd, version 1.0.17
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