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Added qualifier to assertions + note about inhomogeneous rigid systems

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Stephen Sanderson
2022-04-23 10:30:44 +10:00
parent 907bcd16a8
commit 16dd89c641
1 changed files with 6 additions and 1 deletions
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7
doc/src/compute_temp_profile.rst
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@ -138,7 +138,12 @@ needed, the subtracted degrees-of-freedom can be altered using the
bin. As a result, the bin degrees-of-freedom summed over all bins exactly
equals the degrees-of-freedom used in the scalar temperature calculation,
:math:`\Sigma N_{DOF_i} = N_{DOF}` and the corresponding relation for temperature
is also satisfied :math:`\Sigma N_{DOF_i} T_i = N_{DOF} T`
is also satisfied :math:`\Sigma N_{DOF_i} T_i = N_{DOF} T`, so long as
all bins contain more degrees of freedom than the number of constraints per bin.
Note that as degrees-of-freedom subtracted due to fixes that contstrain
molecular motion are distributed equally between bins, the reported
temperature within a bin may not be accurate for systems containing
inhomogeneously distributed rigid molecules.
See the :doc:`Howto thermostat <Howto_thermostat>` doc page for a
discussion of different ways to compute temperature and perform