diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst index a02ff3ae99..6f394dfa8d 100755 --- a/doc/src/fix_nh.rst +++ b/doc/src/fix_nh.rst @@ -214,23 +214,23 @@ 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_{\rm target}` is the target temperature of the barostat :ref:`(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_{\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. -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) `. -If a thermostat is defined, :math:`T_{target}` is the target temperature -of the thermostat. If a thermostat is not defined, :math:`T_{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 -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 -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 -athermal simulations where the temperature is not well defined. +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 +athermal simulations where the temperature is not well defined. Regardless of what atoms are in the fix group (the only atoms which are time integrated), a global pressure or stress tensor is computed