Examples with DMFF+EANN forcefield
Environment requirements: DMFF; i-pi
Note: 1. DMFF version devel f824d75e5d64e6d12ecfbb94cda5914abe71c72c 2. jax version 0.4.14
run MD:
conda activate [environmentname]
cd folder
sbatch sub.sh
Properties:
RDF: python plot_RDF.py
density: python get_density.py