This water forcefield describes the potential energy surface of water with the nonbonding interaction predicted by multipolar polarizable model (implemented in DMFF.ADMP) in the long range and machine learning model (EANN) in the short range and bonding interaction calculated by MB-pol. The example is a simple MD simulation case.
-
i-pi -
pip install i-pi
EANN model parameters are stored in params_eann_2_no_list.pickle
in folder model2_npt
. Run MD simulations with this command line below.
cd model2_npt
sbatch sub.sh