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lammps/doc/compute_temp_drude.txt
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compute_temp_drude.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute temp/drude command :h3
[Syntax:]
compute ID group-ID temp/drude :pre
ID, group-ID are documented in "compute"_compute.html command
temp/drude = style name of this compute command :ul
[Examples:]
compute TDRUDE all temp/drude :pre
[Description:]
Define a computation that calculates the temperature based on the
center-of-mass velocities of pairs of Drude cores and Drude particles,
bonded by springs. This compute is designed to be used with the
"thermalized Drude oscillator model"_tutorial_drude.html. Polarizable
models in LAMMPS are described in "this
Section"_Section_howto.html#howto_25.
Specifically, this compute enables calculation of the temperature of
the Drude particles in relative coordinates with respect to their
cores.
[Output info:]
This compute calculates a global scalar (the temperature) and a global
vector of length 6 (KE tensor), which can be accessed by indices 1-6.
These values can be used by any command that uses global scalar or
vector values from a compute as input. See "this
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.
The scalar value calculated by this compute is "intensive". The
vector are "extensive".
The scalar value will be in temperature "units"_units.html. The
vector values will be in energy "units"_units.html.
[Restrictions:]
The number of core-Drude pairs contributing to the temperature is
assumed to be constant for the duration of the run.
[Related commands:] none
[Default:] none
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