M-P thermal conductivity calculation with multi-atoms types

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Christopher,

Only atoms in the group-ID are considered for swapping… Most of the fixes and computes work this way. The atom types that can be swapped depend on your ‘swapping’ group.

Tim

multi-atoms types
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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