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Merge pull request #2515 from PabloPiaggi/patch-1

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Update temp/csvr manual
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Axel Kohlmeyer
2020-12-16 23:18:54 -05:00
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parent f7e0bd45f3 40d260dcc6
commit ed0f045465
1 changed files with 13 additions and 0 deletions
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doc/src/fix_temp_csvr.rst
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@ -124,6 +124,19 @@ temperature is calculated taking the bias into account, bias is
removed from each atom, thermostatting is performed on the remaining
thermal degrees of freedom, and the bias is added back in.
An important feature of these thermostats is that they have an
associated effective energy that is a constant of motion.
The effective energy is the total energy (kinetic + potential) plus
the accumulated kinetic energy changes due to the thermostat. The
latter quantity is the global scalar computed by these fixes. This
feature is useful to check the integration of the equations of motion
against discretization errors. In other words, the conservation of
the effective energy can be used to choose an appropriate integration
:doc:`timestep <timestep>`. This is similar to the usual paradigm of
checking the conservation of the total energy in the microcanonical
ensemble.
----------
Restart, fix_modify, output, run start/stop, minimize info