Using MSD to calculate the inter-diffusion coefficient

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1

Dear all,

My friends told me that the MSD just can be used to calculate the self-diffusion coefficient. If I want to get the self-diffusion coefficient between different metals, like Mg and Al, what can I do?

Regards,

Yongning

2

The compute msd command can be used multiple
times, e.g. once for Mg atoms, once for Al atoms.

Steve