Unverified Commit 3ea39f5a authored by jtclemm's avatar jtclemm Committed by GitHub
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Update fix_nh.rst

Removed mbox commands
parent 833ebeb0
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+17 −17
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@@ -214,19 +214,19 @@ The relaxation rate of the barostat is set by its inertia :math:`W`:

.. math::

   W = (N + 1) k T_{target} P_{damp}^2
   W = (N + 1) k T_{\rm target} P_{\rm damp}^2
  
where :math:`N` is the number of atoms, :math:`k` is the Boltzmann constant, 
and :math:`T_{target}` is the target temperature of the barostat :ref:`(Martyna) <nh-Martyna>`.
If a thermostat is defined, :math:`T_{target}` is the target temperature
of the thermostat. If a thermostat is not defined, :math:`T_{target}`
and :math:`T_{\rm target}` is the target temperature of the barostat :ref:`(Martyna) <nh-Martyna>`. 
If a thermostat is defined, :math:`T_{\rm target}` is the target temperature 
of the thermostat. If a thermostat is not defined, :math:`T_{\rm target}` 
is set to the current temperature of the system when the barostat is initialized. 
If this temperature is too low the simulation will quit with an error. 
Note: in previous versions of LAMMPS, :math:`T_{target}` would default to
Note: in previous versions of LAMMPS, :math:`T_{\rm target}` would default to 
a value of 1.0 for *lj* units and 300.0 otherwise if the system had a temperature 
of exactly zero. 

If a thermostat is not specified by this fix, :math:`T_{target}` can be
If a thermostat is not specified by this fix, :math:`T_{\rm target}` can be 
manually specified using the *Ptemp* parameter. This may be useful if the 
barostat is initialized when the current temperature does not reflect the 
steady state temperature of the system. This keyword may also be useful in