Mixing rules for DP/MM simulations

[sli259]

Hi I am wondering where I can find the documents about the mixing rule for the DP/MM simulations. If I set up a simulation for a system with A and B, where A is defined by the DP model, and B uses traditional FF. What is the mixing rule between system A and B?

[wanghan-iapcm]

@njzjz will give nice suggestions.

[njzjz]

There is no automatic way to have the mixing rule. You need to train QM/MM interaction.
To train QM/MM interaction, you can refer DPRc. The manual talks about training $\Delta E$, but the same method should also work for the energy $E$. However, in this way, you need to remove the MM energy from training data manually to ensure that the total energy does not contain L-J energies.