M-P thermal conductivity calculation with multi-atoms types

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1

Hi,

I’m using M-P method to calculate thermal conductivity (tc). Just a query, if my system has 3 atom types with different mass, e.g. oxygen, strontium & titanium and if fix thermal conductivity command with swap=1 is used, then by default which atom type is being swapped? and also will the results of tc be affected if the paired swap atoms have unequal mass?

Thanks.

Christopher

2

From the doc page:

Swaps conserve both momentum and kinetic energy, even if the masses of
the swapped atoms are not equal. Thus you should not need to
thermostat the system.

Thus, you should be fine.

Steve

3

Thanks Dr. Steve. I do not thermostat the system, thermal conductivity calculations were performed in NVE ensemble. I wonder which atom types (different mass) will be choose for the swapping by default? Is it the hottest atoms? randomly chosen?

Thanks.

Christopher