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Adding reference to deform/pressure in barostat howto

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jtclemm
2024-12-19 15:15:39 -07:00
parent 1b7bc59e51
commit 1896244d96
1 changed files with 8 additions and 7 deletions
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15
doc/src/Howto_barostat.rst
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@ -10,20 +10,21 @@ and/or pressure (P) is specified by the user, and the thermostat or
barostat attempts to equilibrate the system to the requested T and/or barostat attempts to equilibrate the system to the requested T and/or
P. P.
Barostatting in LAMMPS is performed by :doc:`fixes <fix>`. Two Barostatting in LAMMPS is performed by :doc:`fixes <fix>`. Three
barostatting methods are currently available: Nose-Hoover (npt and barostatting methods are currently available: Nose-Hoover (npt and
nph) and Berendsen: nph), Berendsen, and various linear controllers in deform/pressure:
* :doc:`fix npt <fix_nh>` * :doc:`fix npt <fix_nh>`
* :doc:`fix npt/sphere <fix_npt_sphere>` * :doc:`fix npt/sphere <fix_npt_sphere>`
* :doc:`fix npt/asphere <fix_npt_asphere>` * :doc:`fix npt/asphere <fix_npt_asphere>`
* :doc:`fix nph <fix_nh>` * :doc:`fix nph <fix_nh>`
* :doc:`fix press/berendsen <fix_press_berendsen>` * :doc:`fix press/berendsen <fix_press_berendsen>`
* :doc:`fix deform/pressure <fix_deform_pressure>`
The :doc:`fix npt <fix_nh>` commands include a Nose-Hoover thermostat The :doc:`fix npt <fix_nh>` commands include a Nose-Hoover thermostat
and barostat. :doc:`Fix nph <fix_nh>` is just a Nose/Hoover barostat; and barostat. :doc:`Fix nph <fix_nh>` is just a Nose/Hoover barostat;
it does no thermostatting. Both :doc:`fix nph <fix_nh>` and :doc:`fix press/berendsen <fix_press_berendsen>` can be used in conjunction it does no thermostatting. The fixes :doc:`nph <fix_nh>`, :doc:`press/berendsen <fix_press_berendsen>`, and :doc:`deform/pressure <fix_deform_pressure>`
with any of the thermostatting fixes. can be used in conjunction with any of the thermostatting fixes.
As with the :doc:`thermostats <Howto_thermostat>`, :doc:`fix npt <fix_nh>` As with the :doc:`thermostats <Howto_thermostat>`, :doc:`fix npt <fix_nh>`
and :doc:`fix nph <fix_nh>` only use translational motion of the and :doc:`fix nph <fix_nh>` only use translational motion of the
@ -44,9 +45,9 @@ a temperature or pressure compute to a barostatting fix.
.. note:: .. note::
As with the thermostats, the Nose/Hoover methods (:doc:`fix npt <fix_nh>` and :doc:`fix nph <fix_nh>`) perform time integration. As with the thermostats, the Nose/Hoover methods (:doc:`fix npt <fix_nh>` and :doc:`fix nph <fix_nh>`) perform time integration.
:doc:`Fix press/berendsen <fix_press_berendsen>` does NOT, so it should :doc:`Fix press/berendsen <fix_press_berendsen>` and :doc:`fix deform/pressure <fix_deform_pressure>`
be used with one of the constant NVE fixes or with one of the NVT do NOT, so they should be used with one of the constant NVE fixes or with
fixes. one of the NVT fixes.
Thermodynamic output, which can be setup via the Thermodynamic output, which can be setup via the
:doc:`thermo_style <thermo_style>` command, often includes pressure :doc:`thermo_style <thermo_style>` command, often includes pressure