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Math replacements; code-block LAMMPS; clarity and parsing-friendly edits

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Karl Hammond
2022-08-16 20:29:12 -05:00
parent 953f63bb8f
commit fe8a7a3799
43 changed files with 702 additions and 567 deletions
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15
doc/src/compute_ke.rst
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@ -6,7 +6,7 @@ compute ke command
Syntax
""""""
.. parsed-literal::
.. code-block:: LAMMPS
compute ID group-ID ke
@ -27,7 +27,8 @@ Define a computation that calculates the translational kinetic energy
of a group of particles.
The kinetic energy of each particle is computed as :math:`\frac{1}{2} m
v^2`, where *m* and *v* are the mass and velocity of the particle.
v^2`, where *m* and *v* are the mass and velocity of the particle,
respectively.
There is a subtle difference between the quantity calculated by this
compute and the kinetic energy calculated by the *ke* or *etotal*
@ -38,10 +39,10 @@ formula above. For thermodynamic output, the *ke* keyword infers
kinetic energy from the temperature of the system with
:math:`\frac{1}{2} k_B T` of energy for each degree of freedom. For the
default temperature computation via the :doc:`compute temp
<compute_temp>` command, these are the same. But different computes
that calculate temperature can subtract out different non-thermal
components of velocity and/or include different degrees of freedom
(translational, rotational, etc).
<compute_temp>` command, these are the same.
However, different computes that calculate temperature can subtract out
different non-thermal components of velocity and/or include different degrees
of freedom (translational, rotational, etc.).
Output info
"""""""""""
@ -51,7 +52,7 @@ can be used by any command that uses a global scalar value from a
compute as input. See the :doc:`Howto output <Howto_output>` doc page
for an overview of LAMMPS output options.
The scalar value calculated by this compute is "extensive". The
The scalar value calculated by this compute is "extensive." The
scalar value will be in energy :doc:`units <units>`.
Restrictions