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periodic stress tensor with clumps


Hi there,

I was just thinking about clumps in the periodic cell. When we compute the stress tensor, we loop over all interactions, adding their force and branch vector, then dividing by the cell volume. Now with clumps there are invisible internal "forces", since the clump is rigid, but we don't take intra-clump "interactions" in account. It follows that the stress tensor will be artificially lower. How can I prescribe stress then?

Does someone have a suggestion how to make the computation "right"? Or am I seeing an inconsistency where there is none?

Cheers, Václav

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