forked from lijiext/lammps
83 lines
2.9 KiB
Plaintext
83 lines
2.9 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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compute temp/drude command :h3
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[Syntax:]
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compute ID group-ID temp/drude :pre
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ID, group-ID are documented in "compute"_compute.html command
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temp/drude = style name of this compute command :ul
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[Examples:]
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compute TDRUDE all temp/drude :pre
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[Description:]
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Define a computation that calculates the temperatures of core-Drude
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pairs. This compute is designed to be used with the thermalized Drude
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oscillator model. This compute is designed to be used with the
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"thermalized Drude oscillator model"_tutorial_drude.html. Polarizable
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models in LAMMPS are described in "this
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Section"_Section_howto.html#howto_25.
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Drude oscillators consist of a core particle and a Drude particle
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connected by a harmonic bond, and the relative motion of these Drude
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oscillators is usually maintained cold by a specific thermostat that
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acts on the relative motion of the core-Drude particle
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pairs. Therefore, because LAMMPS considers Drude particles as normal
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atoms in its default temperature compute ("compute
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temp"_compute_temp.html command), the reduced temperature of the
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core-Drude particle pairs is not calculated correctly.
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By contrast, this compute calculates the temperature of the cores
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using center-of-mass velocities of the core-Drude pairs, and the
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reduced temperature of the Drude particles using the relative
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velocities of the Drude particles with respect to their cores.
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Non-polarizable atoms are considered as cores. Their velocities
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contribute to the temperature of the cores.
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[Output info:]
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This compute calculates a global scalar (the temperature) and a global
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vector of length 6, which can be accessed by indices 1-6, whose components
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are
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temperature of the centers of mass (temperature units)
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temperature of the dipoles (temperature units)
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number of degrees of freedom of the centers of mass
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number of degrees of freedom of the dipoles
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kinetic energy of the centers of mass (energy units)
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kinetic energy of the dipoles (energy units) :ol
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These values can be used by any command that uses global scalar or
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vector values from a compute as input. See "this
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section"_Section_howto.html#howto_15 for an overview of LAMMPS output
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options.
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Both the scalar value and the first two values of the vector
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calculated by this compute are "intensive". The other 4 vector values
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are "extensive".
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[Restrictions:]
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The number of degrees of freedom contributing to the temperature is
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assumed to be constant for the duration of the run unless the
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{fix_modify} command sets the option {dynamic yes}.
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[Related commands:]
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"fix drude"_fix_drude.html, "fix
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langevin_drude"_fix_langevin_drude.html, "fix
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drude/transform"_fix_drude_transform.html, "pair_style
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thole"_pair_thole.html, "compute temp"_compute_temp.html
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[Default:] none
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