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Update compute_temp_profile.rst

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Aidan Thompson
2022-04-22 18:47:13 -06:00
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parent 16dd89c641
commit 5aebd151b6
1 changed files with 6 additions and 6 deletions
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doc/src/compute_temp_profile.rst
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@ -138,12 +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`, 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.
is also satisfied :math:`\Sigma N_{DOF_i} T_i = N_{DOF} T`.
These relations will breakdown in cases where the adjustment
exceeds the actual number of degrees-of-freedom in a bin. This could happen
if a bin is empty or in situations where rigid molecules
are non-uniformly distributed, in which case the reported
temperature within a bin may not be accurate.
See the :doc:`Howto thermostat <Howto_thermostat>` doc page for a
discussion of different ways to compute temperature and perform