correct the description of how the F dot r contributions are computed
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@ -46,13 +46,14 @@ system volume (or area in 2d). The second term is the virial, equal to
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-dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body,
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-dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body,
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many-body, and long-range interactions, where :math:`r_i` and
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many-body, and long-range interactions, where :math:`r_i` and
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:math:`f_i` are the position and force vector of atom *i*, and the black
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:math:`f_i` are the position and force vector of atom *i*, and the black
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dot indicates a dot product. When periodic boundary conditions are
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dot indicates a dot product. This is computed in parallel for each
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used, N' necessarily includes periodic image (ghost) atoms outside the
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sub-domain and then summed over all parallel processes. Thus N'
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central box, and the position and force vectors of ghost atoms are thus
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necessarily includes atoms from neighboring sub-domains (so-called ghost
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included in the summation. When periodic boundary conditions are not
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atoms) and the position and force vectors of ghost atoms are thus
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used, N' = N = the number of atoms in the system. :doc:`Fixes <fix>`
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included in the summation. Only when running in serial and without
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that impose constraints (e.g. the :doc:`fix shake <fix_shake>` command)
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periodic boundary conditions is N' = N = the number of atoms in the
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also contribute to the virial term.
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system. :doc:`Fixes <fix>` that impose constraints (e.g. the :doc:`fix
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shake <fix_shake>` command) may also contribute to the virial term.
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A symmetric pressure tensor, stored as a 6-element vector, is also
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A symmetric pressure tensor, stored as a 6-element vector, is also
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calculated by this compute. The 6 components of the vector are
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calculated by this compute. The 6 components of the vector are
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